Ecosyste.ms: Papers

10.1289/ehp.1510267

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Cited by: 246
Author(s): Kamel Mansouri, Ahmed Abdelaziz, Aleksandra Rybacka, Alessandra Roncaglioni, Alexander Tropsha, Alexandre Varnek, Alexey Zakharov, Andrew Worth, Ann M. Richard, Christopher M. Grulke, Daniela Trisciuzzi, Denis Fourches, Dragos Horvath, Emilio Benfenati, Eugene Muratov, Eva Bay Wedebye, Francesca Grisoni, Giuseppe Felice Mangiatordi, Giuseppina Maria Incisivo, Huasheng Hong, Hui Wen Ng, Igor V. Tetko, Ilya A. Balabin, Jayaram Kancherla, Jie Shen, J. S. Burton, Marc C. Nicklaus, Matteo Cassotti, Nikolai Georgiev Nikolov, Orazio Nicolotti, Patrik L. Andersson, Qingda Zang, Regina Politi, Richard D. Beger, Roberto Todeschini, Ruili Huang, Sherif Farag, Sine Abildgaard Rosenberg, Svetoslav Slavov, Xin Hu, Richard S. Judson
Software Mentions: 1
Published: over 8 years ago

10.1042/EBC20170052

Structure-based drug design: aiming for a perfect fit
Cited by: 66
Author(s): R.L.M. van Montfort, Paul Workman
Software Mentions: 1
Published: about 7 years ago

10.3389/fcell.2021.665646

Ubiquitination Regulators Discovered by Virtual Screening for the Treatment of Cancer
Cited by: 5
Author(s): Yao Song, Cheng‐Shyong Wu, Ke‐Jia Wu, Quan‐Bin Han, Xiangshui Miao, Dik‐Lung Ma, Chung‐Hang Leung
Software Mentions: 1
Published: over 3 years ago

10.3389/fcimb.2021.660466

Inhibiting Pyridoxal Kinase of Entamoeba histolytica Is Lethal for This Pathogen
Cited by: 1
Author(s): S. Uma Devi, Priya Tomar, K.F. Tarique, S. Gourinath
Software Mentions: 1
Published: over 3 years ago

10.3389/fcimb.2019.00478

Hepatitis E Virus Cysteine Protease Has Papain Like Properties Validated by in silico Modeling and Cell-Free Inhibition Assays
Cited by: 11
Author(s): Shweta Saraswat, Meenakshi Chaudhary, Deepak Sehgal
Software Mentions: 1
Published: almost 5 years ago

10.3389/fncel.2019.00134

A Functional Agonist of Insect Olfactory Receptors: Behavior, Physiology and Structure
Cited by: 10
Author(s): Srishti Batra, Jacob A. Corcoran, Dan Dan Zhang, Pramit Pal, K. P. Umesh, Renuka Kulkarni, Christer Löfstedt, Ramanathan Sowdhamini, Shannon B. Olsson
Software Mentions: 1
Published: over 5 years ago

10.3389/fchem.2021.639279

Discovery of New α-Glucosidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation
Cited by: 16
Author(s): Shan-Kui Liu, Haifang Hao, Yuan Bian, Yong-Xi Ge, Shengyuan Lu, Hui Xie, Kaiming Wang, Hongrui Tao, Chao Yuan, Juan Zhang, Jie Zhang, Cheng‐Shi Jiang, Kongkai Zhu
Software Mentions: 1
Published: over 3 years ago

10.3389/fchem.2020.00093

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery
Cited by: 99
Author(s): Lauro Ribeiro de Souza Neto, José Teófilo Moreira-Filho, Bruno J. Neves, Rocío Lucía Beatriz Riveros-Maidana, Ana Carolina Ramos Guimarães, Nicholas Furnham, Carolina Horta Andrade, Floriano Paes Silva
Software Mentions: 1
Published: almost 5 years ago

10.3389/fchem.2018.00041

Structure-Activity Relationship Analysis of 3-Phenylcoumarin-Based Monoamine Oxidase B Inhibitors
Cited by: 34
Author(s): Sanna Rauhamäki, Pekka A. Postila, Sanna Niinivehmas, Sami Kortet, Emmi Schildt, Mira Pasanen, Elangovan Manivannan, Mira Ahinko, Pasi Koskimies, Niina Nyberg, Pasi Huuskonen, Elina Multamäki, Markku Pasanen, Risto O. Juvonen, Hannu Raunio, Juhani Huuskonen, Olli T. Pentikäinen
Software Mentions: 1
Published: over 6 years ago

10.3389/fchem.2018.00057

Computer-Aided Drug Design in Epigenetics
Cited by: 47
Author(s): Wenchao Lu, Rukang Zhang, Hao Jiang, Huimin Zhang, Cheng Luo
Software Mentions: 1
Published: over 6 years ago

10.3389/fmolb.2021.625979

The Multi-Level Mechanism of Action of a Pan-Ras Inhibitor Explains its Antiproliferative Activity on Cetuximab-Resistant Cancer Cells
Cited by: 6
Author(s): Renata Tisi, Michela Spinelli, Alessandro Palmioli, Cristina Airoldi, Paolo Cazzaniga, Daniela Besozzi, Marco S. Nobile, Elisa Mazzoleni, Simone Arnhold, Luca De Gioia, Rita Grandori, Francesco Peri, Marco Vanoni, Elena Sacco
Software Mentions: 1
Published: almost 4 years ago

10.3389/fmolb.2021.625274

Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-Based Inhibitors
Cited by: 2
Author(s): Sudarsana Reddy Vanga, Johan Åqvist, Anders Hallberg, Hugo Gutiérrez‐de‐Terán
Software Mentions: 1
Published: over 3 years ago

10.3389/fonc.2020.621294

Ubiquitination of Nonhistone Proteins in Cancer Development and Treatment
Cited by: 8
Author(s): Xiuzhen Zhang, Tong Meng, Shuaishuai Cui, Ling Feng, Dongwu Liu, Qiuxiang Pang, Ping Wang
Software Mentions: 1
Published: almost 4 years ago

10.3389/fonc.2019.00512

The Melding of Drug Screening Platforms for Melanoma
Cited by: 19
Author(s): Gabriela Klein Couto, Natália Vieira Segatto, Thaís Larré Oliveira, Fabiana Kömmling Seixas, Kyle M. Schachtschneider, Tiago Collares
Software Mentions: 1
Published: over 5 years ago

10.3389/fphar.2017.00162

Targeting Bile Acid Receptors: Discovery of a Potent and Selective Farnesoid X Receptor Agonist as a New Lead in the Pharmacological Approach to Liver Diseases
Cited by: 23
Author(s): Carmen Festa, Simona De Marino, Adriana Carino, Valentina Sepe, Silvia Marchianò, Sabrina Cipriani, Francesco Saverio Di Leva, Vittorio Limongelli, Maria Chiara Monti, Antonio Capolupo, Eleonora Distrutti, Stefano Fiorucci, Angela Zampella
Software Mentions: 1
Published: over 7 years ago

10.3389/fphar.2021.658628

The Traditional Uses, Phytochemistry, Pharmacology, Toxicology, and Clinical Uses of Metagentiana Rhodantha (Franch.) T.N.Ho and S.W.Liu, an Ethnomedicine in Southwest China
Cited by: 1
Author(s): Botao Chang, Songjiang Tang, Rong Chen, Nan Xiao, Jun Zhu, Mengxian Tian, Huizhong Jiang, Xi Li, Zhonglu Jian, Xu Han, Ying Gao, Qi Yao
Software Mentions: 1
Published: over 3 years ago

10.3389/fphar.2020.00927

Drug Repositioning for Noonan and LEOPARD Syndromes by Integrating Transcriptomics With a Structure-Based Approach
Cited by: 8
Author(s): Liyuan Zhu, Ruth Roberts, Ruili Huang, Jinghua Zhao, Menghang Xia, Brian Delavan, Mike Mikailov, Weida Tong, Zhichao Liu
Software Mentions: 1
Published: over 4 years ago

10.3389/fphar.2020.00914

Allosteric Coupling Between Drug Binding and the Aromatic Cassette in the Pore Domain of the hERG1 Channel: Implications for a State-Dependent Blockade
Cited by: 5
Author(s): Meruyert Kudaibergenova, Jiqing Guo, Khan Hm, Farhan Zahid, James P. Lees‐Miller, Sergei Y. Noskov, Henry J. Duff
Software Mentions: 1
Published: over 4 years ago

10.1186/s43094-020-00171-6

Compounds of Citrus medica and Zingiber officinale for COVID-19 inhibition: in silico evidence for cues from Ayurveda
Cited by: 38
Author(s): M. Haridas, Vijith Sasidhar, Prajeesh Nath, J Abhithaj, A. Sabu, P. Rammanohar
Software Mentions: 1
Published: almost 4 years ago

10.1186/s43094-021-00259-7

Potent phytochemicals against COVID-19 infection from phyto-materials used as antivirals in complementary medicines: a review
Cited by: 10
Author(s): C. S. Sharanya, A. Sabu, M. Haridas
Software Mentions: 1
Published: over 3 years ago

10.1111/j.1365-2486.2008.01672.x

Global decomposition experiment shows soil animal impacts on decomposition are climate-dependent
Cited by: 390
Author(s): Diana H. Wall, Mark A. Bradford, Mark G. St. John, J. A. Trofymow, Valerie M. Behan‐Pelletier, David E. Bignell, J. M. Dangerfield, William J. Parton, Josef Rusek, Winfried Voigt, Volkmar Wolters, Holley Zadeh Gardel, F.O. Ayuke, Richard Bashford, Olga I. Beljakova, Patrick J. Bohlen, Alain Brauman, Stephen P. Flemming, Joh R. Henschel, Dan L. Johnson, T. Hefin Jones, Marcela Kovářová, J. M. Kranabetter, Les Kutny, Kuo-Chuan Lin, M. Maryati, Dominique Massé, A. D. Pokarzhevskii, Homathevi Rahman, Millôr Godoy Sabará, Joerg-Alfred Salamon, M. J. Swift, A. Varela, Heraldo L. Vasconcelos, D. G. White, Xiaoming Zou
Software Mentions: 1
Published: about 16 years ago

10.1016/j.heliyon.2021.e07741

Molecular encapsulation of andrographolide in 2-hydroxypropyl-β-cyclodextrin cavity: synthesis, characterization, pharmacokinetic and in vitro antiviral activity analysis against SARS-CoV-2
Cited by: 7
Author(s): Shashi Chandrama Singh, Dharmendra Kumar Khatri, Kulbhaskar Singh, Vinaykumar Kanchupalli, Jitender Madan, Shashi Bala Singh, Harshpal Singh
Software Mentions: 1
Published: over 3 years ago

10.4103/0250-474X.73919

Molecular dynamics of sialic acid analogues and their interaction with influenza hemagglutinin
Cited by: 2
Author(s): T. Femlin Blessia, Vinohar Stephen Rapheal, D. Jeya Sundara Sharmila
Software Mentions: 1
Published: almost 15 years ago

10.1186/1758-2946-4-4

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space
Cited by: 19
Author(s): Narender Singh, Hongmao Sun, Sidhartha Chaudhury, Mohamed Diwan M. AbdulHameed, Anders Wallqvist, Gregory J. Tawa
Software Mentions: 1
Published: almost 13 years ago

10.1186/1758-2946-6-16

Experimental validation of FINDSITEcomb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders
Cited by: 23
Author(s): Bharath Srinivasan, Hongyi Zhou, Julia Kubanek, Jeffrey Skolnick
Software Mentions: 1
Published: over 10 years ago

10.1186/s13321-015-0062-x

Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study
Cited by: 10
Author(s): Stefan Mordalski, Jagna Witek, Sabina Smusz, Krzysztof Rataj, Andrzej J. Bojarski
Software Mentions: 1
Published: over 9 years ago

10.1186/s13321-017-0202-6

Adverse drug reactions triggered by the common HLA-B*57:01 variant: a molecular docking study
Cited by: 42
Author(s): George Van Den Driessche, Denis Fourches
Software Mentions: 1
Published: over 7 years ago

10.1080/14756366.2017.1375484

Development of terphenyl-2-methyloxazol-5(4<i>H</i>)-one derivatives as selective reversible MAGL inhibitors
Cited by: 28
Author(s): Tiziano Tuccinardi, Isabella Caligiuri, Eleonora Bertelli, Giulio Poli, Flavio Rizzolio, Marco Macchia, Adriano Martinelli, Filippo Minutolo, Tiziano Tuccinardi
Software Mentions: 1
Published: almost 8 years ago

10.1080/14756366.2019.1605364

Design, synthesis, and anticancer evaluation of novel quinoline derivatives of ursolic acid with hydrazide, oxadiazole, and thiadiazole moieties as potent MEK inhibitors
Cited by: 46
Author(s): Xiaoyan Jin, Hao Chen, Dongdong Li, A‐Liang Li, Wenyan Wang, Wen Gu
Software Mentions: 1
Published: almost 6 years ago

10.1080/14756366.2019.1640692

Carbazole scaffolds in cancer therapy: a review from 2012 to 2018
Cited by: 86
Author(s): Samar Issa, Anthony Prandina, Nicolas Bedel, Pål Rongved, Saı̈d Yous, Marc Le Borgne, Zouhair Bouaziz
Software Mentions: 1
Published: almost 6 years ago

10.1080/14756366.2019.1655407

Synthesis and biological evaluation of novel <i>N</i>-(piperazin-1-yl)alkyl-1<i>H</i>-dibenzo[<i>a</i>,<i>c</i>]carbazole derivatives of dehydroabietic acid as potential MEK inhibitors
Cited by: 16
Author(s): Hao Chen, Chao Qiao, Tingting Miao, A‐Liang Li, Wenyan Wang, Wen Gu
Software Mentions: 1
Published: almost 6 years ago

10.1371/journal.ppat.1002627

Small-Molecule Inhibitors of Dengue-Virus Entry
Cited by: 83
Author(s): Aaron Schmidt, Kyung-Ae Lee, Priscilla L. Yang, Stephen C. Harrison
Software Mentions: 1
Published: over 12 years ago

10.1155/2010/861238

Virtual Screening as a Technique for PPAR Modulator Discovery
Cited by: 27
Author(s): Stephanie N. Lewis, Josep Bassaganya‐Riera, David R. Bevan
Software Mentions: 1
Published: almost 15 years ago

10.1007/s10930-020-09951-8

Update and Potential Opportunities in CBP [Cyclic Adenosine Monophosphate (cAMP) Response Element-Binding Protein (CREB)-Binding Protein] Research Using Computational Techniques
Cited by: 2
Author(s): Oluwayimika E Akinsiku, Opeyemi Soremekun, Mahmoud E. S. Soliman
Software Mentions: 1
Published: almost 4 years ago

10.1098/rsos.171622

Discovery of benzothiazolylquinoline conjugates as novel human A ₃ receptor antagonists: biological evaluations and molecular docking studies
Cited by: 5
Author(s): Bidisha Sarkar, Swatilekha Maiti, Gajanan Raosaheb Jadhav, Priyankar Paira
Software Mentions: 1
Published: almost 7 years ago

10.1007/s42452-020-04051-9

Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?
Cited by: 12
Author(s): Raju Lipin, Anantha Krishnan Dhanabalan, Krishnasamy Gunasekaran, Rajadurai Vijay Solomon
Software Mentions: 1
Published: almost 4 years ago

10.3797/scipharm.1310-05

QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors
Cited by: 14
Author(s): Kalyani Asgaonkar
Software Mentions: 1
Published: almost 11 years ago

10.1038/srep27333

Chalcone-based Selective Inhibitors of a C4 Plant Key Enzyme as Novel Potential Herbicides
Cited by: 12
Author(s): Giang Thi Tuyet Nguyen, German Erlenkamp, Ortrud Jäck, Andreas Küberl, Michael Bott, Fabio Fiorani, Holger Gohlke, Georg Groth
Software Mentions: 1
Published: over 8 years ago

10.1038/srep33438

A highly efficient sorbitol dehydrogenase from Gluconobacter oxydans G624 and improvement of its stability through immobilization
Cited by: 40
Author(s): Tae Su Kim, Sanjay Patel, Chandrabose Selvaraj, Woo Hee Jung, Cheol Ho Pan, Yun Chan Kang, Jung-Kul Lee
Software Mentions: 1
Published: about 8 years ago

10.1038/srep40097

Identification of Guanosine 5′-diphosphate as Potential Iron Mobilizer: Preventing the Hepcidin-Ferroportin Interaction and Modulating the Interleukin-6/Stat-3 Pathway
Cited by: 19
Author(s): Stanzin Angmo, Neha Tripathi, Sheenu Abbat, Shailesh Sharma, Shelley Sardul Singh, Avishek Halder, Kamalendra Yadav, Geeta Shukla, Rajat Sandhir, Vikas Rishi, Prasad V. Bharatam, Hariom Yadav, Nitin Singhal
Software Mentions: 1
Published: almost 8 years ago

10.1038/s41598-017-04905-0

Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site
Cited by: 43
Author(s): P. Matricon, Anirudh Ranganathan, Eugene Warnick, Zhan Guo Gao, Axel Rudling, Catia Lambertucci, Gabriella Marucci, Aitakin Ezzati, Mariama Jaiteh, Diego Dal Ben, Kenneth A. Jacobson, Jens Carlsson
Software Mentions: 1
Published: over 7 years ago

10.1038/s41598-017-17672-9

Novel inhibitors targeting Venezuelan equine encephalitis virus capsid protein identified using In Silico Structure-Based-Drug-Design
Cited by: 24
Author(s): Sharon Shechter, David R. Thomas, Lindsay Lundberg, Chelsea Pinkham, Shih Chao Lin, Kylie M. Wagstaff, Aaron DeBono, Kylene Kehn-Hall, David A. Jans
Software Mentions: 1
Published: almost 7 years ago

10.1038/s41598-018-27550-7

Buffalo nasal odorant-binding protein (bunOBP) and its structural evaluation with putative pheromones
Cited by: 12
Author(s): Subramanian Muthukumar, Durairaj Rajesh, Ramu Muthu Selvam, Ganesan Saibaba, Suvaiyarasan Suvaithenamudhan, Mohammad Abdulkader Akbarsha, P. Parameswaran, Balázs Gulyás, ‪Govindaraju Archunan
Software Mentions: 1
Published: over 6 years ago

10.1038/s41598-019-40626-2

Andrographolide binds to ATP-binding pocket of VEGFR2 to impede VEGFA-mediated tumor-angiogenesis
Cited by: 21
Author(s): Kirti Kajal, Abir K. Panda, Jyotsna Bhat, Debasis Chakraborty, Sugata Bose, Pushpak Bhattacharjee, Tania Sarkar, Subhrangsu Chatterjee, Sasmita Kar, Gaurisankar Sa
Software Mentions: 1
Published: over 5 years ago

10.1038/s41598-019-40621-7

Designing novel possible kinase inhibitor derivatives as therapeutics against Mycobacterium tuberculosis: An in silico study
Cited by: 31
Author(s): Mohd Shahbaaz, Anati Nkaule, Alan Christoffels
Software Mentions: 1
Published: over 5 years ago

10.1038/s41598-019-43201-x

Combination of Repurposed Drug Diosmin with Amoxicillin-Clavulanic acid Causes Synergistic Inhibition of Mycobacterial Growth
Cited by: 27
Author(s): Anju Choorakottayil Pushkaran, Vivek Vinod, Muralidharan Vanuopadath, Sudarslal Sadasivan Nair, Shantikumar V. Nair, Anil Vasudevan, Raja Biswas, C. Gopi Mohan
Software Mentions: 1
Published: over 5 years ago

10.1038/s41598-019-43768-5

Determination and analysis of agonist and antagonist potential of naturally occurring flavonoids for estrogen receptor (ERα) by various parameters and molecular modelling approach
Cited by: 42
Author(s): Ninad V. Puranik, Pratibha Srivastava, Gaurav Bhatt, Dixcy Jaba Sheeba John Mary, Anil Mukund Limaye, Sivaraman Jayanthi
Software Mentions: 1
Published: over 5 years ago

10.1038/s41598-019-49984-3

Fragment-based discovery of the first nonpeptidyl inhibitor of an S46 family peptidase
Cited by: 8
Author(s): Yasumitsu Sakamoto, Yoshiyuki Suzuki, Akihiro Nakamura, Yuji Watanabe, Motohiro Sekiya, Saori Roppongi, Chisato Kushibiki, I. Iizuka, Osamu Tani, Hideaki Sakashita, Koji Inaka, Hiroaki Tanaka, Michihiro Yamada, Kazunori Ohta, Naoki Honma, Yosuke Shida, Wataru Ogasawara, Mayumi Nakanishi‐Matsui, Takamasa Nonaka, Hiroaki Gouda, Nobutada Tanaka
Software Mentions: 1
Published: about 5 years ago

10.1038/s41598-020-60710-2

Substrate Specific Inhibitor Designed against the Immunomodulator GMF-beta Reversed the Experimental Autoimmune Encephalomyelitis
Cited by: 4
Author(s): Jane Jose Vattathara, Ohm Prakash, Sunitha Subhramanian, Madathiparambil Kumaran Satheeshkumar, Tessy Xavier, Meenakshi Anil, Gopal S Pillai, Anandkumar Anandakuttan, Sureshkumar Radhakrishnan, T.B. Sivanarayanan, Unni Akk, C. Gopi Mohan, Krishnakumar N. Menon
Software Mentions: 1
Published: over 4 years ago

10.7150/thno.44043

Small-molecule activating SIRT6 elicits therapeutic effects and synergistically promotes anti-tumor activity of vitamin D₃ in colorectal cancer
Cited by: 28
Author(s): Jialin Shang, Zhehui Zhu, Yingyi Chen, Jinglue Song, Yuji Huang, Kun Song, Jie Zhong, Xinyuan Xu, Jiacheng Wei, Cheng-Xiang Wang, Long Cui, Chenying Liu, Jian Zhang
Software Mentions: 1
Published: almost 5 years ago

10.1155/2016/2741038

In Silico Designing and Analysis of Inhibitors against Target Protein Identified through Host-Pathogen Protein Interactions in Malaria
Cited by: 4
Author(s): Monika Samant, Nidhi Chadha, Anjani Kumar Tiwari, Yasha Hasija
Software Mentions: 1
Published: almost 9 years ago

10.1007/s10637-017-0470-z

Gilteritinib, a FLT3/AXL inhibitor, shows antileukemic activity in mouse models of FLT3 mutated acute myeloid leukemia
Cited by: 167
Author(s): Masamichi Mori, Naoki Kaneko, Yoshio Ueno, Masaki Yamada, Ray Tanaka, Rika Saito, Ichio Shimada, Kenichi Mori, Sadao Kuromitsu
Software Mentions: 1
Published: over 7 years ago

10.3390/ijerph17165664

Molecular Basis for Endocrine Disruption by Pesticides Targeting Aromatase and Estrogen Receptor
Cited by: 26
Author(s): Chao Zhang, Tiziana Schilirò, Marta Gea, Silvia Bianchi, Angelo Spinello, Alessandra Magistrato, Gianfranco Gilardi, Giovanna Di Nardo
Software Mentions: 1
Published: over 4 years ago

10.1002/jmv.25528

Study on the structure optimization and anti‐hepatitis B virus activity of novel human La protein inhibitor HBSC11
Cited by: 5
Author(s): Shuangmei Tong, Jiaqian Pan, Jing Tang
Software Mentions: 1
Published: over 5 years ago

10.7554/eLife.68128

Therapeutic inhibition of keratinocyte TRPV3 sensory channel by local anesthetic dyclonine
Cited by: 11
Author(s): Qiang Liu, Jin Wang, Xin Wei, Juan Hu, Conghui Ping, Yue Gao, Chang Xie, Peiyu Wang, Peng Cao, Zhengyu Cao, Ye Yu, Dongdong Li, Jing Yao
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms12128713

Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors
Cited by: 15
Author(s): Shan Lü, Haichun Liu, Yadong Chen, Haoliang Yuan, Shan-Liang Sun, Yi-Ping Gao, Pei Yang, Liang Zhang, Tao Lü
Software Mentions: 1
Published: almost 13 years ago

10.3390/ijms18061293

Interactions between a Heparin Trisaccharide Library and FGF-1 Analyzed by NMR Methods
Cited by: 13
Author(s): María José García-Jiménez, Sergio Gil-Caballero, Ángeles Canales, Jesús Jiménez‐Barbero, José L. de Paz, Pedro M. Nieto
Software Mentions: 1
Published: over 7 years ago

10.3390/ijms19123755

Functional Annotation of Bacterial Signal Transduction Systems: Progress and Challenges
Cited by: 17
Author(s): David Martín‐Mora, Matilde Fernández, Félix Velando, Álvaro Ortega, José A. Gavira, Miguel A. Matilla, Tino Krell
Software Mentions: 1
Published: almost 6 years ago

10.3390/ijms20051023

Extensive Reliability Evaluation of Docking-Based Target-Fishing Strategies
Cited by: 17
Author(s): Margherita Lapillo, Tiziano Tuccinardi, Adriano Martinelli, Marco Macchia, Antonio Giordano, Giulio Poli
Software Mentions: 1
Published: over 5 years ago

10.3390/ijms20184574

Key Topics in Molecular Docking for Drug Design
Cited by: 194
Author(s): Pedro Tôrres, Ana Carolina Rennó Sodero, Paula Jofily, Floriano Paes Silva
Software Mentions: 1
Published: about 5 years ago

10.3390/ijms21082876

Design, Synthesis, and Anticancer Evaluation of Novel Indole Derivatives of Ursolic Acid as Potential Topoisomerase II Inhibitors
Cited by: 18
Author(s): A‐Liang Li, Yun Huang, Wenyan Wang, Qingsong Liu, Yue Sun, Wen Gu
Software Mentions: 1
Published: over 4 years ago

10.3390/ijms22115807

VirtualFlow Ants—Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization
Cited by: 11
Author(s): Christoph Gorgulla, Süleyman Selim Çınaroğlu, Patrick D. Fischer, Konstantin Fackeldey, Gerhard Wagner, Haribabu Arthanari
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms221910801

Evaluating Molecular Docking Software for Small Molecule Binding to G-Quadruplex DNA
Cited by: 9
Author(s): Jonathan Dickerhoff, Kassandra R Warnecke, Kaibo Wang, Nanjie Deng, Danzhou Yang
Software Mentions: 1
Published: about 3 years ago

10.18632/oncotarget.18730

Structure based design, synthesis and activity studies of small hybrid molecules as HDAC and G9a dual inhibitors
Cited by: 25
Author(s): Lanlan Zang, Shukkoor Muhammed Kondengaden, Qing Zhang, Xiaobo Li, Dilep Kumar Sigalapalli, Shameer M. Kondengadan, Kenneth Huang, Keqin Kathy Li, Shanshan Li, Zhongying Xiao, Liuqing Wen, Hai‐Liang Zhu, Bathini Nagendra Babu, Limin Wang, Fengyuan Che, Peng George Wang
Software Mentions: 1
Published: over 7 years ago

10.1186/2191-2858-2-22

2D, 3D-QSAR and docking studies of 1,2,3-thiadiazole thioacetanilides analogues as potent HIV-1 non-nucleoside reverse transcriptase inhibitors
Cited by: 29
Author(s): Sourabh Jain, Manjunath Ghate, Kamlendra Singh Bhadoriya, Sanjay B. Bari, Amar J. Chaudhari, Jayshri S Borse
Software Mentions: 1
Published: almost 13 years ago

10.1021/acschemneuro.1c00351

Novel Functionalized Amino Acids as Inhibitors of GABA Transporters with Analgesic Activity
Cited by: 5
Author(s): Beata Gryzło, Paula Zaręba, Katarzyna Malawska, Gabriela Mazur, Anna Rapacz, Kamil Ła Tka, Georg Höfner, Gniewomir Latacz, Marek Bajda, Kinga Sałat, Klaus T. Wanner, Barbara Malawska, Katarzyna Kulig
Software Mentions: 1
Published: over 3 years ago

10.3390/nu13051624

Investigation of Chlorella pyrenoidosa Protein as a Source of Novel Angiotensin I-Converting Enzyme (ACE) and Dipeptidyl Peptidase-IV (DPP-IV) Inhibitory Peptides
Cited by: 11
Author(s): Yuchen Li, Gilda Aiello, Enrico M. A. Fassi, Giovanna Boschin, Martina Bartolomei, Carlotta Bollati, Gabriella Roda, Anna Arnoldi, Giovanni Grazioso
Software Mentions: 1
Published: over 3 years ago

10.1155/2012/548657

<i>In Silico</i>and<i>In Vitro</i>Comparison of HIV-1 Subtypes B and CRF02_AG Integrases Susceptibility to Integrase Strand Transfer Inhibitors
Cited by: 6
Author(s): Xiaoju Ni, Safwat Abdel‐Azeim, Élodie Laine, Rohit Arora, Osamuede Osemwota, Anne–Geneviève Marcelin, Vincent Cálvez, Jean‐François Mouscadet, Luba Tchertanov
Software Mentions: 1
Published: almost 13 years ago

10.1093/aje/kwy185

Invited Commentary: Detecting Individual and Global Horizontal Pleiotropy in Mendelian Randomization—A Job for the Humble Heterogeneity Statistic?
Cited by: 77
Author(s): Jack Bowden, Gibran Hemani, George Davey Smith
Software Mentions: 1
Published: about 6 years ago

10.1007/s00216-014-7943-0

Mass spectrometric studies on effects of counter ions of TMPyP4 on binding to human telomeric DNA and RNA G-quadruplexes
Cited by: 12
Author(s): Li Bai, Jie Liu, Lingli Han, Hing Man Ho, Renxiao Wang, Zhi‐Hong Jiang
Software Mentions: 1
Published: over 10 years ago

10.3390/ani9060357

Effect of In Ovo Injection of L-Arginine in Different Chicken Embryonic Development Stages on Post-Hatchability, Immune Response, and Myo-D and Myogenin Proteins
Cited by: 16
Author(s): Sivakumar Allur Subramaniyan, Darae Kang, Jin Ryong Park, Sharif Hasan Siddiqui, Palanisamy Ravichandiran, Dong Jin Yoo, Kwan Seob Shim
Software Mentions: 1
Published: over 5 years ago

10.3390/antibiotics9120930

Inhibition of Pneumolysin Cytotoxicity by Hydrolysable Tannins
Cited by: 7
Author(s): Santeri Maatsola, Sami T. Kurkinen, Marica T. Engström, Thomas K.M. Nyholm, Olli T. Pentikäinen, Juha‐Pekka Salminen, Sauli Haataja
Software Mentions: 1
Published: almost 4 years ago

10.3390/antibiotics7010005

Screening of E. coli β-clamp Inhibitors Revealed that Few Inhibit Helicobacter pylori More Effectively: Structural and Functional Characterization
Cited by: 0
Author(s): Preeti Pandey, Vijay Verma, Suman Kumar Dhar, S. Gourinath
Software Mentions: 1
Published: almost 7 years ago

10.1186/1471-2407-14-689

RETRACTED ARTICLE: Jacarelhyperol A induced apoptosis in leukaemia cancer cell through inhibition the activity of Bcl-2 proteins
Cited by: 21
Author(s): Shoude Zhang, Jun Yin, Xia Li, Jigang Zhang, Rongcai Yue, Yanyan Diao, Honglin Li, Hui Wang, Lei Shan, Guoqing Zhang
Software Mentions: 1
Published: about 10 years ago

10.1186/s13065-019-0564-0

Synthesis, molecular modelling and biological significance of N-(4-(4-bromophenyl) thiazol-2-yl)-2-chloroacetamide derivatives as prospective antimicrobial and antiproliferative agents
Cited by: 7
Author(s): Deepika Sharma, Sanjiv Kumar, Kalavathy Ramasamy, Siong Meng Lim, Syed Adnan Ali Shah, Vasudevan Mani
Software Mentions: 1
Published: over 5 years ago

10.1186/s13065-019-0575-x

4-(4-Bromophenyl)-thiazol-2-amine derivatives: synthesis, biological activity and molecular docking study with ADME profile
Cited by: 16
Author(s): Deepika Sharma, Sanjiv Kumar, Kalavathy Ramasamy, Siong Meng Lim, Syed Adnan Ali Shah, Vasudevan Mani
Software Mentions: 1
Published: over 5 years ago

10.1186/s13065-020-00678-2

Design, synthesis, in silico studies and biological evaluation of 5-((E)-4-((E)-(substituted aryl/alkyl)methyl)benzylidene)thiazolidine-2,4-dione derivatives
Cited by: 13
Author(s): Harsh Kumar, Aakash Deep, Rakesh Kumar Marwaha
Software Mentions: 1
Published: over 4 years ago

10.1186/s13065-019-0596-5

Antimicrobial, antioxidant and cytotoxic evaluation of diazenyl chalcones along with insights to mechanism of interaction by molecular docking studies
Cited by: 6
Author(s): Harmeet Kaur, Jasbir Singh, Balasubramanian Narasimhan
Software Mentions: 1
Published: over 5 years ago

10.1186/s13065-019-0629-0

Synthesis, molecular docking and biological potentials of new 2-(4-(2-chloroacetyl) piperazin-1-yl)-N-(2-(4-chlorophenyl)-4-oxoquinazolin-3(4H)-yl)acetamide derivatives
Cited by: 1
Author(s): Shinky Mehta, Sanjiv Kumar, Rakesh Kumar Marwaha, Balasubramanian Narasimhan, Kalavathy Ramasamy, Siong Meng Lim, Syed Adnan Alı Shah, Vasudevan Mani
Software Mentions: 1
Published: about 5 years ago

10.1186/1472-6882-14-155

Target guided isolation, in-vitro antidiabetic, antioxidant activity and molecular docking studies of some flavonoids from Albizzia Lebbeck Benth. bark
Cited by: 49
Author(s): Danish Ahmed, Vikas Kumar, Manju Sharma, Amita Verma
Software Mentions: 1
Published: over 10 years ago

10.1186/s13040-015-0069-x

gammaMAXT: a fast multiple-testing correction algorithm
Cited by: 14
Author(s): François Van Lishout, Francesco Gadaleta, Jason H. Moore, Louis Wehenkel, Kristel Van Steen
Software Mentions: 1
Published: over 9 years ago

10.6026/97320630015287

Structure-based virtual screening and molecular docking for the identification of potential novel EGFR kinase inhibitors against ovarian cancer
Cited by: 9
Author(s): Khalid Sait, Qamre Alam, Nisrin Anfinan, Othman A. Alghamdi, Arshi Malik, Rana Noor, Farheen Jahan, Mohammed Tarique
Software Mentions: 1
Published: over 5 years ago

10.6026/97320630013008

High Throughput Virtual Screening to Identify Novel natural product Inhibitors for MethionyltRNA-Synthetase of Brucella melitensis
Cited by: 7
Author(s): Madhuri Kumari, Subhash Chandra, Neeraj Tiwari, Naidu Subbarao
Software Mentions: 1
Published: almost 8 years ago

10.6026/97320630013261

Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2
Cited by: 5
Author(s): M Sugappriya, Sudarsanam Dorairaj, Raj Bhaskaran, Jerrine Joseph, A. Suresh
Software Mentions: 1
Published: about 7 years ago

10.6026/97320630016444

From sequence analysis of DPP-4 to molecular docking based searching of its inhibitors
Cited by: 1
Author(s): Awad S. Alsamghan, Afaf S. Alwabli, Mohammed Abadi, Safar A. Alsaleem, Dalia Mohammed Anbari, Amani S Alomari, Othman R. Alzahrani, Qamre Alam, Mohammed Tarique
Software Mentions: 1
Published: over 4 years ago

10.6026/97320630015744

Molecular docking based virtual screening of carbonic anhydrase IX with coumarin (a cinnamon compund) derived ligands
Cited by: 3
Author(s): Krishnamoorthy Meenakumari, Giridharan Bupesh, Sakthivel Vasanth, Chenthamarakshan Vasu, K. Pandian, K Prabhu, S Prasath
Software Mentions: 1
Published: about 5 years ago

10.1242/bio.054056

Denovo designing, retrosynthetic analysis, and combinatorial synthesis of a hybrid antiviral (VTAR-01) to inhibit the interaction of SARS-CoV2 spike glycoprotein with human angiotensin-converting enzyme 2
Cited by: 9
Author(s): Vishvanath Tiwari
Software Mentions: 1
Published: almost 5 years ago

10.1155/2013/239354

Synthesis, Characterisation, and<i>In Vitro</i>Anticancer Activity of Curcumin Analogues Bearing Pyrazole/Pyrimidine Ring Targeting EGFR Tyrosine Kinase
Cited by: 40
Author(s): Mohamed Jawed Ahsan, Habibullah Khalilullah, Sabina Yasmin, Surender Singh Jadav, G. Jeyabalan
Software Mentions: 1
Published: almost 12 years ago

10.1155/2020/8716927

Antioxidant and Antiproliferative Potential of Bioactive Molecules Ursolic Acid and Thujone Isolated from <i>Memecylon edule</i> and <i>Elaeagnus indica</i> and Their Inhibitory Effect on Topoisomerase II by Molecular Docking Approach
Cited by: 16
Author(s): Srinivasan Ramalingam, Aruna Arumugam, Jong Suk Lee, Myung‐Hee Kim, Muthugounder Subramanian Shivakumar, Devarajan Natarajan
Software Mentions: 1
Published: almost 5 years ago

10.1155/2019/9165648

In Silico and In Vitro Analysis of the 4,4′,4′′-((1,3,5-Triazine-2,4,6-triyl)tris(azanediyl))triphenol), an Antioxidant Agent with a Possible Anti-Inflammatory Function
Cited by: 4
Author(s): Ricardo I. Castro, Felipe Valenzuela-Riffo, Luis Morales-Quintana
Software Mentions: 1
Published: over 5 years ago

10.1155/2014/825039

Progress in the Identification of Dengue Virus Entry/Fusion Inhibitors
Cited by: 46
Author(s): Carolina De La Guardia, Ricardo Lleonart
Software Mentions: 1
Published: almost 11 years ago

10.3390/biom10040631

Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies
Cited by: 8
Author(s): Pratanphorn Nakliang, Raudah Lazim, Hyerim Chang, Sun Choi
Software Mentions: 1
Published: over 4 years ago

10.3390/biom10101379

Computational and In Vitro Investigation of (-)-Epicatechin and Proanthocyanidin B2 as Inhibitors of Human Matrix Metalloproteinase 1
Cited by: 12
Author(s): Jun Young Lee, Shiv Bharadwaj, Umesh Yadava, Sang Gu Kang
Software Mentions: 1
Published: about 4 years ago

10.3390/biom9100556

Pharmacophore Directed Screening of Agonistic Natural Molecules Showing Affinity to 5HT2C Receptor
Cited by: 9
Author(s): Ganesh Kumar Veeramachaneni, V B S C Thunuguntla, Maharshi Bhaswant, Michael L. Mathai, Jayakumar Singh Bondili
Software Mentions: 1
Published: about 5 years ago

10.1186/s12934-016-0582-8

Biosynthesis of three N-acetylaminosugar-conjugated flavonoids using engineered Escherichia coli
Cited by: 4
Author(s): A Ra Cho, Su Jin Lee, Bong Gyu Kim, Joong‐Hoon Ahn
Software Mentions: 1
Published: about 8 years ago

10.3390/molecules19022655

Discovery of Novel c-Met Inhibitors Bearing a 3-Carboxyl Piperidin-2-one Scaffold
Cited by: 6
Author(s): Wei Zhang, Jing Ai, Da‐Kuo Shi, Peng Xia, Yinchun Ji, Jian Liu, Meiyu Geng, Yingxia Li
Software Mentions: 1
Published: over 10 years ago

10.3390/molecules25173989

Synthetic Analogues of Aminoadamantane as Influenza Viral Inhibitors—In Vitro, In Silico and QSAR Studies
Cited by: 9
Author(s): Radoslav Chayrov, Nikolaos A. Parisis, Μaria V. Chatziathanasiadou, Eleni Vrontaki, Kalliopi Moschovou, Georgia Melagraki, Hristina Sbirkova-Dimitrova, Boris Shivachev, Michaela Schmidtke, Yavor Mitrev, Martin Štícha, Thomas Mavromoustakos, Andreas G. Tzakos, Ivanka Stankova
Software Mentions: 1
Published: about 4 years ago

10.3390/molecules24101962

Domino Multicomponent Approach for the Synthesis of Functionalized Spiro-Indeno[1,2-b]quinoxaline Heterocyclic Hybrids and Their Antimicrobial Activity, Synergistic Effect and Molecular Docking Simulation
Cited by: 14
Author(s): Abdulrahman I. Almansour, Natarajan Arumugam, Dhaifallah M. Al‐thamili, Govindasami Periyasami, Ponmurugan Karuppiah, Naïf Abdullah Al-Dhabi, Karthikeyan Perumal, Premnath Dhanaraj
Software Mentions: 1
Published: over 5 years ago

10.3390/molecules24030446

Novel Approach for the Search for Chemical Scaffolds with Activity at Both Acetylcholinesterase and the α7 Nicotinic Acetylcholine Receptor: A Perspective on Scaffolds with Dual Activity for the Treatment of Neurodegenerative Disorders
Cited by: 11
Author(s): Natalia Magdalena Kowal, Dinesh C. Indurthi, Philip K. Ahring, Mary Chebib, Elín Soffia Ólafsdóttir, Thomas Balle
Software Mentions: 1
Published: almost 6 years ago

10.3390/molecules25184210

Bcr-Abl Allosteric Inhibitors: Where We Are and Where We Are Going to
Cited by: 9
Author(s): Francesca Carofiglio, Daniela Trisciuzzi, Nicola Gambacorta, Francesco Leonetti, Angela Stefanachi, Orazio Nicolotti
Software Mentions: 1
Published: about 4 years ago