Ecosyste.ms: Papers

10.1186/s12900-016-0063-7

3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum
Cited by: 22
Author(s): Madhuri Kumari, Subhash Chandra, Neeraj Tiwari, Naidu Subbarao
Software Mentions: 5
Published: about 8 years ago

10.3390/s20164501

Benchmark-Based Reference Model for Evaluating Botnet Detection Tools Driven by Traffic-Flow Analytics
Cited by: 17
Author(s): Katherinne Shirley Huancayo Ramos, Marco Antonio Sotelo Monge, Jorge Maestre Vidal
Software Mentions: 5
Published: about 4 years ago

10.1093/bib/bbv037

Building a virtual ligand screening pipeline using free software: a survey
Cited by: 68
Author(s): Enrico Glaab
Software Mentions: 4
Published: over 9 years ago

10.3390/ijms19102894

Inhibitory Effect of Methotrexate on Rheumatoid Arthritis Inflammation and Comprehensive Metabolomics Analysis Using Ultra-Performance Liquid Chromatography-Quadrupole Time of Flight-Mass Spectrometry (UPLC-Q/TOF-MS)
Cited by: 30
Author(s): Zhiqiang Pang, Guoqiang Wang, Nan Ran, Hongqiang Lin, Ziyan Wang, Xuewa Guan, Yuze Yuan, Keyong Fang, Jinping Liu, Fang Wang
Software Mentions: 4
Published: almost 6 years ago

10.1371/journal.pone.0228206

Mixed evidence for the relationship between periodontitis and Alzheimer’s disease: A bidirectional Mendelian randomization study
Cited by: 20
Author(s): Yi‐Qian Sun, Rebecca C Richmond, Yue Chen, Xiao-Mei Mai
Software Mentions: 4
Published: over 4 years ago

10.1111/j.1747-0285.2011.01101.x

Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand‐bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target
Cited by: 37
Author(s): William Sinko, César de Oliveira, S. Williams, Adam Van Wynsberghe, Jacob D. Durrant, Rong Cao, Eric Oldfield, J. Andrew McCammon
Software Mentions: 4
Published: over 13 years ago

10.3390/ijms21207648

Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein–Inhibitor Complexes in Relevance to Developing Parkinson’s Therapeutics
Cited by: 8
Author(s): Natarajan Arul Murugan, Charuvaka Muvva, Chitra Jeyarajpandian, Jeyaraman Jeyakanthan, V. Subramanian
Software Mentions: 4
Published: almost 4 years ago

10.1038/s41598-018-19345-7

Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs
Cited by: 39
Author(s): Noelia Ferruz, Stefan Doerr, Michelle Vanase-Frawley, Yang Zou, Xiaomin Chen, Eric S. Marr, Robin T. Nelson, Bethany L. Kormos, Travis T. Wager, Xinjun Hou, Anabella Villalobos, Simone Sciabola, Gianni De Fabritiis
Software Mentions: 3
Published: over 6 years ago

10.12688/f1000research.12301.2

In silico analysis of natural compounds targeting structural and nonstructural proteins of chikungunya virus
Cited by: 16
Author(s): Jaspreet Jain, Anchala Kumari, Pallavi Somvanshi, Abhinav Grover, S. Somnath Pai, Sujatha Sunil
Software Mentions: 3
Published: almost 7 years ago

10.3390/molecules20069977

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations
Cited by: 39
Author(s): Alberto Cuzzolin, Mattia Sturlese, Ivana Malvacio, Antonella Ciancetta, Stefano Moro
Software Mentions: 3
Published: over 9 years ago

10.18632/oncotarget.16002

Identifying the structure-activity relationship of leelamine necessary for inhibiting intracellular cholesterol transport
Cited by: 20
Author(s): Raghavendra Gowda, Gajanan S. Inamdar, Omer F. Kuzu, Saketh S. Dinavahi, Jacek Krzeminski, Madhu Babu Battu, Sreedhara R. Voleti, Shantu Amin, Gavin P. Robertson
Software Mentions: 3
Published: over 7 years ago

10.1371/journal.pone.0063369

Rapid Countermeasure Discovery against Francisella tularensis Based on a Metabolic Network Reconstruction
Cited by: 19
Author(s): Sidhartha Chaudhury, Mohamed Diwan M. AbdulHameed, Narender Singh, Gregory J. Tawa, Patrik D’haeseleer, Adam Zemła, Ali Navid, Carol L. Ecale Zhou, Matthew C. Franklin, Jonah Cheung, M. Rudolph, J. Love, John Graf, David A. Rozak, Jennifer L. Dankmeyer, Kei Amemiya, Simon Daefler, Anders Wallqvist
Software Mentions: 3
Published: over 11 years ago

10.6026/97320630014414

Screening and analysis of acetyl-cholinesterase (AChE) inhibitors in the context of Alzheimer’s disease
Cited by: 7
Author(s): Mohd Babu Khan, Bhagath Kumar Palaka, Tuleshwori Devi Sapam, Naidu Subbarao, Dinakara Rao Ampasala
Software Mentions: 3
Published: about 6 years ago

10.3390/ijms22073783

Novel and Potent Small Molecules against Melanoma Harboring BRAF Class I/II/III Mutants for Overcoming Drug Resistance
Cited by: 7
Author(s): Injae Shin, Injae Shin, Jiwon Lee, Eunhye Jeon, Young-Hoon Kim, SeongShick Ryu, Eunhye Ju, Wonjeong Cho, Taebo Sim
Software Mentions: 3
Published: over 3 years ago

10.1186/s13321-018-0257-z

Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking
Cited by: 5
Author(s): George Van Den Driessche, Denis Fourches
Software Mentions: 3
Published: over 6 years ago

10.7717/peerj.7514

The adipokinetic hormones and their cognate receptor from the desert locust, Schistocerca gregaria: solution structure of endogenous peptides and models of their binding to the receptor
Cited by: 11
Author(s): Graham E. Jackson, Elumalai Pavadai, Gerd GÄde, N.H. Andersen
Software Mentions: 3
Published: about 5 years ago

10.1038/s41598-020-68419-y

Enzymatic reaction mechanism of cis-aconitate decarboxylase based on the crystal structure of IRG1 from Bacillus subtilis
Cited by: 8
Author(s): Hye Lin Chun, So Yeon Lee, Sung Hoon Lee, Chang Sup Lee, Hyun Ho Park
Software Mentions: 3
Published: about 4 years ago

10.1186/1471-2105-13-S17-S5

Multiple virtual screening approaches for finding new Hepatitis c virus RNA-dependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors
Cited by: 26
Author(s): Mahmoud ElHefnawi, Mohammad ElGamacy, Mohamed Fares
Software Mentions: 3
Published: almost 12 years ago

10.3389/fgene.2013.00266

Discovering epistasis in large scale genetic association studies by exploiting graphics cards
Cited by: 5
Author(s): Gary K. Chen, Yunfei Guo
Software Mentions: 3
Published: over 11 years ago

10.18632/oncotarget.22622

LINCRNA00273 promotes cancer metastasis and its G-Quadruplex promoter can serve as a novel target to inhibit cancer invasiveness
Cited by: 12
Author(s): Samarjit Jana, Jagannath Jana, Kartick Patra, Soma Mondal, Jyotsna Bhat, Arnab Sarkar, Pallabi Sengupta, Anindya Biswas, Meghomukta Mukherjee, Satya Prakash Tripathi, Rahul P. Gangwal, Joyita Hazra, Abhay T. Sangamwar, Gopeswar Mukherjee, Shamee Bhattacharjee, Deba Prasad Mandal, Subhrangsu Chatterjee
Software Mentions: 3
Published: almost 7 years ago

10.1186/s13578-021-00651-z

Incident disease associations with mosaic chromosomal alterations on autosomes, X and Y chromosomes: insights from a phenome-wide association study in the UK Biobank
Cited by: 11
Author(s): Shu-Hong Lin, Derek Brown, Birgit Rose, Felix R. Day, Olivia W. Lee, Seema Khan, Jada Hislop, Stephen J. Chanock, John R. B. Perry, Mitchell J. Machiela
Software Mentions: 3
Published: about 3 years ago

10.1111/cbdd.13445

Computational methods and tools to predict cytochrome P450 metabolism for drug discovery
Cited by: 98
Author(s): Jonathan D. Tyzack, Johannes Kirchmair
Software Mentions: 3
Published: over 5 years ago

10.3389/fchem.2020.598710

Discovery of 5,5′-Methylenedi-2,3-Cresotic Acid as a Potent Inhibitor of the Chemotactic Activity of the HMGB1·CXCL12 Heterocomplex Using Virtual Screening and NMR Validation
Cited by: 3
Author(s): Federica De Leo, Giacomo Quilici, Francesco De Marchis, Malisa Vittoria Mantonico, Marco E. Bianchi, Giovanna Musco
Software Mentions: 3
Published: almost 4 years ago

10.3390/molecules24030378

Approaches to the Structure-Based Design of Antivirulence Drugs: Therapeutics for the Post-Antibiotic Era
Cited by: 19
Author(s): Nolan Neville, Zongchao Jia
Software Mentions: 3
Published: over 5 years ago

10.1038/srep09982

Ketorolac salt is a newly discovered DDX3 inhibitor to treat oral cancer
Cited by: 60
Author(s): Sabindra K. Samal, Samapika Routray, Ganesh Kumar Veeramachaneni, Rupesh Dash, Mahendran Botlagunta
Software Mentions: 2
Published: over 9 years ago

10.1038/oncsis.2015.10

Human dCTP pyrophosphatase 1 promotes breast cancer cell growth and stemness through the modulation on 5-methyl-dCTP metabolism and global hypomethylation
Cited by: 28
Author(s): Song Ff, Xia Ll, Ji P, Tang Yb, Zhimin Huang, Ling Zhu, J Zhang, Wang Jq, Guanghui Zhao, Ge Hl, Y Zhang, Y Wang
Software Mentions: 2
Published: over 9 years ago

10.3390/ijms19113355

Using a Consensus Docking Approach to Predict Adverse Drug Reactions in Combination Drug Therapies for Gulf War Illness
Cited by: 13
Author(s): Rajeev Jaundoo, Jonathan Bohmann, Gloria Gutiérrez, Nancy G. Klimas, Gordon Broderick, Travis J. A. Craddock
Software Mentions: 2
Published: almost 6 years ago

10.1186/s12906-015-0588-5

Molecular docking studies of (4Z, 12Z)-cyclopentadeca-4, 12-dienone from Grewia hirsuta with some targets related to type 2 diabetes
Cited by: 36
Author(s): Abirami Natarajan, Shanmugam Shobana, B. Sivakumar, Natarajan Balasubramanyan
Software Mentions: 2
Published: over 9 years ago

10.1038/s41598-021-83240-x

New insights into structure and function of bis-phosphinic acid derivatives and implications for CFTR modulation
Cited by: 8
Author(s): Sara Bitam, Ahmad Elbahnsi, Geordie Creste, Iwona Pranke, B. Chevalier, Farouk Berhal, Brice Hoffmann, Nathalie Servel, Nesrine Baatalah, Danielle Tondelier, Aurélie Hatton, Christelle Moquereau, Mélanie Faria da Cunha, Alexandra Pastor, Agathe Lepissier, Alexandre Hinzpeter, Jean‐Paul Mornon, Guillaume Prestat, Aleksander Edelman, Isabelle Callebaut, Christine Gravier‐Pelletier, Isabelle Sermet‐Gaudelus
Software Mentions: 2
Published: over 3 years ago

10.1080/14756366.2018.1469017

Binding investigation and preliminary optimisation of the 3-amino-1,2,4-triazin-5(2<i>H</i>)-one core for the development of new Fyn inhibitors
Cited by: 24
Author(s): Giulio Poli, Margherita Lapillo, Tiziano Tuccinardi, Jessica Caciolla, Nayla Mouawad, Isabella Caligiuri, Flavio Rizzolio, Thierry Langer, Filippo Minutolo, Tiziano Tuccinardi
Software Mentions: 2
Published: over 6 years ago

10.3389/fmolb.2021.643849

Application of Computational Methods in Understanding Mutations in Mycobacterium tuberculosis Drug Resistance
Cited by: 5
Author(s): Grace Mugumbate, Brilliant Nyathi, Albert Zindoga, Gadzikano Munyuki
Software Mentions: 2
Published: almost 3 years ago

10.1371/journal.pone.0125709

Pentacyclic Triterpenoids Inhibit IKKβ Mediated Activation of NF-κB Pathway: In Silico and In Vitro Evidences
Cited by: 49
Author(s): Kiran Patil, Purusottam Mohapatra, Harun Patel, Sameer N. Goyal, Shreesh Ojha, Chanakya Nath Kundu, Chandragouda R. Patil
Software Mentions: 2
Published: over 9 years ago

10.6026/97320630015394

Molecular docking based design of Dengue NS5 methyltransferase inhibitors
Cited by: 4
Author(s): Mohd Adnan Kausar, Abrar Ashraf Ali, Samir Qiblawi, Syed Monowar Alam Shahid, Mohammad Asrar Izhari, Anamika Saral
Software Mentions: 2
Published: over 5 years ago

10.3390/antibiotics9070368

3-(5-Nitrofuran-2-yl)prop-2-en-1-one Derivatives, with Potent Antituberculosis Activity, Inhibit A Novel Therapeutic Target, Arylamine N-acetyltransferase, in Mycobacteria
Cited by: 6
Author(s): Neha Agre, Nilesh R. Tawari, Arundhati Maitra, Antima Gupta, Tulika Munshi, Mariam S. Degani, Sanjib Bhakta
Software Mentions: 2
Published: about 4 years ago

10.1371/journal.pone.0028428

Discovery of Novel MDR-Mycobacterium tuberculosis Inhibitor by New FRIGATE Computational Screen
Cited by: 11
Author(s): Christoph Scheich, Zoltan Szabadka, Beáta G. Vértessy, Vera Pütter, Vince Grolmusz, Markus Schade
Software Mentions: 2
Published: almost 13 years ago

10.1371/journal.pone.0101525

The Rational Design of Specific Peptide Inhibitor against p38α MAPK at Allosteric-Site: A Therapeutic Modality for HNSCC
Cited by: 18
Author(s): Kamaldeep Gill, Lokesh Nigam, Ratnakar Singh, Suresh Kumar, Naidu Subbarao, Shyam S. Chauhan, Sharmistha Dey
Software Mentions: 2
Published: about 10 years ago

10.1155/2016/7264080

<i>In Silico</i>Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors
Cited by: 12
Author(s): Balajee Ramachandran, Venkatesan Srinivasadesikan, Murugesan Sakthivadivel, Palani Gunasekaran
Software Mentions: 2
Published: over 8 years ago

10.3389/fmolb.2021.666626

Computational Identification of a Putative Allosteric Binding Pocket in TMPRSS2
Cited by: 3
Author(s): Jacopo Sgrignani, Andrea Cavalli
Software Mentions: 2
Published: over 3 years ago

10.18632/oncotarget.26136

Molecular dynamics simulation reveals the possible druggable<i>hot-spots</i>of USP7
Cited by: 29
Author(s): Mitul Srivastava, Charu Suri, Mrityunjay Singh, Rajani Mathur, Shailendra Asthana
Software Mentions: 2
Published: almost 6 years ago

10.1371/journal.pone.0212339

Molecular features of steroid-binding antidins and their use for assaying serum progesterone
Cited by: 2
Author(s): Nitin Agrawal, Soili I. Lehtonen, Meri Uusi-Mäkelä, Purvi Jain, Sari Viitala, Juha Määttä, Niklas Kähkönen, Latifeh Azizi, Tiina A. Riihimäki, Markku S. Kulomaa, Mark S. Johnson, Vesa P. Hytönen, Tomi T. Airenne
Software Mentions: 2
Published: over 5 years ago

10.3390/life10050057

Targeting the C-Terminal Domain Small Phosphatase 1
Cited by: 10
Author(s): Harikrishna Reddy Rallabandi, Palanivel Ganesan, Young Jun Kim
Software Mentions: 2
Published: over 4 years ago

10.1371/journal.pone.0160165

Insight on Mutation-Induced Resistance from Molecular Dynamics Simulations of the Native and Mutated CSF-1R and KIT
Cited by: 8
Author(s): Priscila da Silva Figueiredo Celestino Gomes, Isaure Chauvot de Beauchêne, Nicolas Panel, Sophie Lopez, Paulo De Sepulveda, Pedro Geraldo Pascutti, Éric Solary, Luba Tchertanov
Software Mentions: 2
Published: about 8 years ago

10.3390/ijms20040819

High-Throughput Virtual Screening, Molecular Dynamics Simulation, and Enzyme Kinetics Identified ZINC84525623 as a Potential Inhibitor of NDM-1
Cited by: 52
Author(s): Tabish Rehman, Mohamed F. Alajmi, Afzal Hussain, Gulam Mohmad Rather, Meraj A. Khan
Software Mentions: 2
Published: over 5 years ago

10.3390/ijms21072577

Protective Effect of Ocotillol, the Derivate of Ocotillol-Type Saponins in Panax Genus, against Acetic Acid-Induced Gastric Ulcer in Rats Based on Untargeted Metabolomics
Cited by: 11
Author(s): Cuizhu Wang, Yuze Yuan, Pan He, Alan Hsu, Jinluan Chen, Jinping Liu, Pingya Li, Fang Wang
Software Mentions: 2
Published: over 4 years ago

10.1371/journal.pone.0167763

Crystal Structure of the Streptomyces coelicolor Sortase E1 Transpeptidase Provides Insight into the Binding Mode of the Novel Class E Sorting Signal
Cited by: 21
Author(s): Michele D. Kattke, Albert H. Chan, Andrew Duong, Danielle L. Sexton, M.R. Sawaya, Duilio Cascio, Marie A. Elliot, Robert T. Clubb
Software Mentions: 2
Published: almost 8 years ago

10.1093/milmed/usz299

Towards a Treatment for Gulf War Illness: A Consensus Docking Approach
Cited by: 1
Author(s): Rajeev Jaundoo, Jonathan Bohmann, Gloria Gutiérrez, Nancy G. Klimas, Gordon Broderick, Travis J. A. Craddock
Software Mentions: 2
Published: over 4 years ago

10.3390/biom9110723

The Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major may be Involved in the Resistance to Drugs such as Paromomycin
Cited by: 8
Author(s): Andrés Vacas, Celia Fernández-Rubio, Miriam Algarabel, José Peña-Guerrero, Esther Larrea, Fabio Rocha Formiga, Alfonso T. García-Sosa, Paul A. Nguewa
Software Mentions: 2
Published: almost 5 years ago

10.3390/ijms20164041

Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach
Cited by: 13
Author(s): Deborah Palazzotti, Maicol Bissaro, Giovanni Bolcato, Andrea Astolfi, Tommaso Felicetti, Stefano Sabatini, Mattia Sturlese, Violetta Cecchetti, Maria Letizia Barreca, Stefano Moro
Software Mentions: 2
Published: about 5 years ago

10.1042/BST20160422

Genomes, structural biology and drug discovery: combating the impacts of mutations in genetic disease and antibiotic resistance
Cited by: 31
Author(s): Arun Prasad Pandurangan, David B. Ascher, S.E. Thomas, Tom L. Blundell
Software Mentions: 2
Published: over 7 years ago

10.7554/eLife.39720

Selective agonist of TRPML2 reveals direct role in chemokine release from innate immune cells
Cited by: 63
Author(s): Eva Plesch, Cheng‐Chang Chen, Elisabeth Butz, Anna Scotto Rosato, Einar Krogsaeter, Hua Yue, Karin Bartel, Marco Keller, Dina Robaa, Daniel Teupser, Lesca M. Holdt, Angelika M. Vollmar, Wolfgang Sippl, Rosa Puertollano, Diego L. Medina, Martin Biel, Christian Wahl‐Schott, Franz Bracher, Christian Grimm
Software Mentions: 2
Published: almost 6 years ago

10.1038/s41598-021-89627-0

Drug repurposing for ligand-induced rearrangement of Sirt2 active site-based inhibitors via molecular modeling and quantum mechanics calculations
Cited by: 36
Author(s): Shiv Bharadwaj, Amit Dubey, Nitin Kamboj, Amaresh Kumar Sahoo, Sang Gu Kang, Umesh Yadava
Software Mentions: 2
Published: over 3 years ago

10.7554/eLife.02848

Allosteric inhibition of a stem cell RNA-binding protein by an intermediary metabolite
Cited by: 71
Author(s): Carina C. Clingman, Laura M. Deveau, Samantha A. Hay, Ryan M. Genga, Shivender M.D. Shandilya, Francesca Massi, Seán Ryder
Software Mentions: 2
Published: over 10 years ago

10.3390/ijms20184612

Application of the SwissDrugDesign Online Resources in Virtual Screening
Cited by: 46
Author(s): Antoine Daina, Vincent Zoete
Software Mentions: 2
Published: about 5 years ago

10.3390/md16030097

Function-Oriented Synthesis of Marine Phidianidine Derivatives as Potential PTP1B Inhibitors with Specific Selectivity
Cited by: 14
Author(s): Jin Liu, Yu Chen, Jingya Li, Cheng Luo, Jia Li, Kaixian Chen, Xu‐Wen Li, Yue‐Wei Guo
Software Mentions: 2
Published: over 6 years ago

10.1371/journal.pone.0193028

Folic acid derived-P5779 mimetics regulate DAMP-mediated inflammation through disruption of HMGB1:TLR4:MD-2 axes
Cited by: 13
Author(s): Shan Sun, Mingzhu He, Yongjun Wang, Huan Yang, Yousef Al‐Abed
Software Mentions: 2
Published: over 6 years ago

10.1038/srep34984

Structural insights into conformational stability of both wild-type and mutant EZH2 receptor
Cited by: 179
Author(s): Imlimaong Aier, Pritish Kumar Varadwaj, Utkarsh Raj
Software Mentions: 2
Published: almost 8 years ago

10.3390/molecules20058772

Development and Validation of a Docking-Based Virtual Screening Platform for the Identification of New Lactate Dehydrogenase Inhibitors
Cited by: 22
Author(s): Tiziano Tuccinardi, Alice Capecchi, Gianluca Del Frate, Adriano Martinelli, Marco Macchia, Filippo Minutolo, Tiziano Tuccinardi
Software Mentions: 2
Published: over 9 years ago

10.1186/s13065-019-0580-0

Indole hybridized diazenyl derivatives: synthesis, antimicrobial activity, cytotoxicity evaluation and docking studies
Cited by: 23
Author(s): Harmeet Kaur, Jasbir Singh, Balasubramanian Narasimhan
Software Mentions: 2
Published: over 5 years ago

10.3389/fphar.2021.664608

Novel Mechanism for an Old Drug: Phenazopyridine is a Kinase Inhibitor Affecting Autophagy and Cellular Differentiation
Cited by: 4
Author(s): Olivier Preynat‐Seauve, Evelyne Bao-Vi Nguyen, Yvonne Westermaier, Margaux Héritier, Sébastien Tardy, Yves Cambet, Maxime Feyeux, Aurélie Caillon, Léonardo Scapozza, Karl‐Heinz Krause
Software Mentions: 2
Published: about 3 years ago

10.3389/fchem.2019.00873

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs
Cited by: 64
Author(s): Žarko Gagić, Dušan Ružić, Nemanja Djoković, Teodora Djikić, Katarina Nikolic
Software Mentions: 2
Published: over 4 years ago

10.1186/s12859-016-1065-y

DrugGenEx-Net: a novel computational platform for systems pharmacology and gene expression-based drug repurposing
Cited by: 21
Author(s): Naiem T. Issa, Jordan Kruger, Henri Wathieu, Rajarajan Raja, Stephen W. Byers, Sivanesan Dakshanamurthy
Software Mentions: 2
Published: over 8 years ago

10.1016/j.jbc.2021.100823

Structures of the alkanesulfonate monooxygenase MsuD provide insight into C–S bond cleavage, substrate scope, and an unexpected role for the tetramer
Cited by: 5
Author(s): Jeremy Liew, Israa M. El Saudi, S. Nguyen, Denyce K. Wicht, Daniel Dowling
Software Mentions: 2
Published: about 3 years ago

10.1155/2018/6040815

Interspecies Anticancer and Antimicrobial Activities of Genus<i>Solanum</i>and Estimation of Rutin by Validated UPLC-PDA Method
Cited by: 13
Author(s): Mohamed F. Alajmi, Perwez Alam, Tabish Rehman, Fohad Mabood Husain, Azmat Ali Khan, Nasir A. Siddiqui, Afzal Hussain, Mohd Abul Kalam, Mohammad K. Parvez
Software Mentions: 2
Published: about 6 years ago

10.1002/cmdc.201000467

Thiazolidinedione‐Based PI3Kα Inhibitors: An Analysis of Biochemical and Virtual Screening Methods
Cited by: 15
Author(s): Jo‐Anne Pinson, Oleg Schmidt‐Kittler, Jianhua Zhu, Ian G. Jennings, Kenneth W. Kinzler, Bert Vogelstein, David K. Chalmers, Phillip E. Thompson
Software Mentions: 2
Published: over 13 years ago

10.3390/molecules21070927

Computational Approaches for the Discovery of Human Proteasome Inhibitors: An Overview
Cited by: 15
Author(s): Romina A. Guedes, Patrícia Serra, Jorge A. R. Salvador, Rita C. Guedes
Software Mentions: 2
Published: about 8 years ago

10.1371/journal.pone.0030305

Virtual Screening, Identification and In Vitro Testing of Novel Inhibitors of O-Acetyl-L-Serine Sulfhydrylase of Entamoeba histolytica
Cited by: 62
Author(s): Isha Nagpal, Isha Raj, Naidu Subbarao, S. Gourinath
Software Mentions: 2
Published: over 12 years ago

10.6026/97320630014015

Molecular docking based screening of Noggin inhibitors
Cited by: 15
Author(s): Sindhura Gudipati, Ravi Kumar Muttineni, Archana Mankad, Himanshu Pandya, Yogesh T. Jasrai
Software Mentions: 2
Published: over 6 years ago

10.1371/journal.pone.0131077

Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening
Cited by: 19
Author(s): Harini Krishnan, Ramanathan Sowdhamini
Software Mentions: 2
Published: about 9 years ago

10.1111/cbdd.12170

Evaluating the Predictivity of Virtual Screening for <scp>A</scp> bl Kinase Inhibitors to Hinder Drug Resistance
Cited by: 7
Author(s): Osman Gani, Dilip Narayanan, Richard A. Engh
Software Mentions: 2
Published: almost 11 years ago

10.1186/s13065-019-0601-z

Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents
Cited by: 9
Author(s): Sanjiv Kumar, Archana Kaushik, Balasubramanian Narasimhan, Syed Adnan Ali Shah, Siong Meng Lim, Kalavathy Ramasamy, Vasudevan Mani
Software Mentions: 2
Published: about 5 years ago

10.1038/s41598-020-77230-8

Structural and functional characterization of M. tuberculosis sedoheptulose- 7-phosphate isomerase, a critical enzyme involved in lipopolysaccharide biosynthetic pathway
Cited by: 2
Author(s): Sumita Karan, Bhanu Pratap, Shiv Pratap Singh Yadav, Fnu Ashish, Ajay K. Saxena
Software Mentions: 2
Published: almost 4 years ago

10.1186/s13065-019-0608-5

In-silico molecular design of heterocyclic benzimidazole scaffolds as prospective anticancer agents
Cited by: 26
Author(s): Sumit Tahlan, Sanjiv Kumar, Kalavathy Ramasamy, Siong Meng Lim, Syed Adnan Ali Shah, Vasudevan Mani
Software Mentions: 2
Published: about 5 years ago

10.3390/molecules25163723

Virtual Screening of FDA-Approved Drugs against LasR of Pseudomonas aeruginosa for Antibiofilm Potential
Cited by: 24
Author(s): Suhaib Sadiq, Nosheen Fatima Rana, Maryam Zahid, Muhammad Kazim Zargaham, Tahreem Tanweer, Amna Batool, Ayesha Naeem, Afrah Nawaz, Rizwan-Ur-Rehman, Zahid Muneer, Abdul Rauf Siddiqi
Software Mentions: 1
Published: about 4 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: about 4 years ago

10.3390/molecules200916290

Escherichia coli ASKA Clone Library Harboring tRNA-Specific Adenosine Deaminase (tadA) Reveals Resistance towards Xanthorrhizol
Cited by: 6
Author(s): Yogiara, Doo-Il Kim, Jae Kwan Hwang, Jae-Gu Pan
Software Mentions: 1
Published: about 9 years ago

10.3390/molecules23020257

In Silico and in Vitro-Guided Identification of Inhibitors of Alkylquinolone-Dependent Quorum Sensing in Pseudomonas aeruginosa
Cited by: 40
Author(s): Fadi Soukarieh, Eduard Vico Oton, Jean‐Frédéric Dubern, Janice Gomes, Nigel Halliday, Maria de Pilar Crespo, Jonathan Ramírez-Prada, Braulio Insuasty, Rodrigo Abonı́a, Jairo Quiroga, Stephan Heeb, Paul Williams, Michael J. Stocks, Miguel Cámara
Software Mentions: 1
Published: over 6 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

10.1186/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

10.3390/molecules24030599

The β-N-Acetylhexosaminidase in the Synthesis of Bioactive Glycans: Protein and Reaction Engineering
Cited by: 25
Author(s): Pavla Bojarová, Н. В. Кулик, Michaela Hovorková, Kristýna Slámová, Helena Pelantová, Vladimı́r Křen
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: over 7 years ago

10.3390/molecules22040649

Inhibitory Effect of Triterpenoids from Panax ginseng on Coagulation Factor X
Cited by: 19
Author(s): Lingxin Xiong, Qi Zeng, B. Z. Zheng, Zhuo Li, Fang Wang, Jinping Liu, Pingya Li
Software Mentions: 1
Published: over 7 years ago

10.3390/molecules25245962

How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition—The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine
Cited by: 9
Author(s): Anne Wurzlbauer, Katharina Rüben, Enise Ece Gürdal, A. Chaikuad, Stefan Knapp, Wolfgang Sippl, Walter Becker, Franz Bracher
Software Mentions: 1
Published: almost 4 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

10.1186/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

10.3390/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: over 3 years ago

10.3390/molecules26175372

A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa
Cited by: 3
Author(s): Subhas C. Kundu, Sangwook Wu
Software Mentions: 1
Published: about 3 years ago

10.3390/molecules26082202

BF3-OEt2 Catalyzed C3-Alkylation of Indole: Synthesis of Indolylsuccinimidesand Their Cytotoxicity Studies
Cited by: 4
Author(s): Iqbal N. Shaikh, Abdul Rahman Abdul Rahim, Shaikh Faazil, Syed Farooq Adil, Mohamed E. Assal, Mohammad Rafe Hatshan
Software Mentions: 1
Published: over 3 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

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: over 5 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

10.1371/journal.pone.0013719

High-Affinity Inhibitors of Human NAD+-Dependent 15-Hydroxyprostaglandin Dehydrogenase: Mechanisms of Inhibition and Structure-Activity Relationships
Cited by: 30
Author(s): F. Niesen, Lena Schultz, Ajit Jadhav, Chitra Bhatia, K. Guo, David J. Maloney, Ewa S. Pilka, Minghua Wang, U. Oppermann, Tom D. Heightman, Anton Simeonov
Software Mentions: 1
Published: almost 14 years ago

10.1371/journal.pone.0113705

Creating Novel Activated Factor XI Inhibitors through Fragment Based Lead Generation and Structure Aided Drug Design
Cited by: 31
Author(s): Ola Fjellström, Sibel Akkaya, Hans-Georg Beisel, Per Eriksson, Karl M. Erixon, David Gustafsson, Ulrik Jurva, Daiwu Kang, David Karis, Wolfgang Knecht, V. Nerme, Ingrid Nilsson, Thomas Olsson, Alma Redzic, Robert Roth, Jenny Sandmark, Anna Tigerström, Linda Öster
Software Mentions: 1
Published: over 9 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/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

10.1186/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

10.1093/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

10.1371/journal.pone.0178844

Identification of novel small molecules that inhibit STAT3-dependent transcription and function
Cited by: 15
Author(s): Iryna Kolosenko, Yasmin Yu, Sander Busker, Matheus Dyczynski, Jianping Liu, Martin Haraldsson, Caroline Palm-Apergi, Thomas Helleday, Katja Pokrovskaja Tamm, Brent D. G. Page, Dan Grandér
Software Mentions: 1
Published: about 7 years ago

10.1371/journal.pone.0025747

Elucidation of the Glucose Transport Pathway in Glucose Transporter 4 via Steered Molecular Dynamics Simulations
Cited by: 23
Author(s): Aswathy Sheena, Suma Mohan, Nidhina Pachakkil A. Haridas, Anilkumar Gopalakrishnapillai
Software Mentions: 1
Published: almost 13 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: almost 8 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