Ecosyste.ms: Papers

10.1186/s12859-017-1914-3

bcROCsurface: an R package for correcting verification bias in estimation of the ROC surface and its volume for continuous diagnostic tests
Cited by: 6
Author(s): Khanh To Duc
Software Mentions: 7
Published: almost 7 years ago

10.3389/fmicb.2020.00266

Identification of Anti-Mycobacterium and Anti-Legionella Compounds With Potential Distinctive Structural Scaffolds From an HD-PBL Using Phenotypic Screens in Amoebae Host Models
Cited by: 7
Author(s): Nabil Hanna, Sébastien Kicka, Gianpaolo Chiriano, Christopher F. Harrison, Hajer Ouertatani Sakouhi, Valentin Trofimov, Agata Kranjc, Jahn Nitschke, Marco Pagni, Pierre Cosson, Hubert Hilbi, Léonardo Scapozza, Thierry Soldati
Software Mentions: 5
Published: over 4 years ago

10.3390/ijms21124208

Comparing a Query Compound with Drug Target Classes Using 3D-Chemical Similarity
Cited by: 4
Author(s): Sang-Hyeok Lee, Sang-Jin Ahn, Mi‐Hyun Kim
Software Mentions: 5
Published: over 4 years ago

10.1371/journal.pone.0178931

In silico discovery of substituted pyrido[2,3-d]pyrimidines and pentamidine-like compounds with biological activity in myotonic dystrophy models
Cited by: 10
Author(s): Àlex L. González, Piotr Konieczny, Beatriz Llamusí, Estefanía Delgado‐Pinar, José I. Borrell, Jordi Teixidó, Enrique García‐España, Manuel Pérez-Alonso, Roger Estrada‐Tejedor, Rubén Artero
Software Mentions: 4
Published: over 7 years ago

10.1371/journal.pcbi.1004153

Large-Scale Chemical Similarity Networks for Target Profiling of Compounds Identified in Cell-Based Chemical Screens
Cited by: 61
Author(s): Yu‐Chen Lo, Silvia Senese, Chien-Ming Li, Qi Hu, Yong Huang, Robert Damoiseaux, Jorge Z. Torres
Software Mentions: 4
Published: over 9 years ago

10.1186/1758-2946-4-28

Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
Cited by: 16
Author(s): Sunghwan Kim, Evan Bolton, Stephen H. Bryant
Software Mentions: 4
Published: almost 12 years ago

10.1007/s10969-014-9188-8

Crystal structures of the S6K1 kinase domain in complexes with inhibitors
Cited by: 12
Author(s): Hideaki Niwa, Junko Mikuni, Shunta Sasaki, Yuri Tomabechi, Keiko Honda, Mariko Ikeda, Noboru Ohsawa, Motoaki Wakiyama, N. Handa, Mikako Shirouzu, Teruki Honma, Akiko Tanaka, Shigeyuki Yokoyama
Software Mentions: 3
Published: over 10 years ago

10.1155/2013/236850

Exploring Different Virtual Screening Strategies for Acetylcholinesterase Inhibitors
Cited by: 11
Author(s): Neha Mishra, Arijit Basu
Software Mentions: 3
Published: almost 12 years ago

10.1186/1758-2946-6-33

In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion
Cited by: 46
Author(s): Xian Liu, Xu Yue, Shanshan Li, Yulan Wang, Jiantang Peng, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Kaixian Chen, Hualiang Jiang
Software Mentions: 3
Published: over 10 years ago

10.1007/s10822-019-00236-6

Electrostatic-field and surface-shape similarity for virtual screening and pose prediction
Cited by: 23
Author(s): Ann E. Cleves, Stephen R. Johnson, Ajay N. Jain
Software Mentions: 3
Published: about 5 years ago

10.1080/14756366.2021.1931862

Structure-based virtual screening of highly potent inhibitors of the nematode chitinase <i>Ce</i>Cht1
Cited by: 7
Author(s): Wei Chen, Qi Chen, Ashutosh Kumar, Xi Jiang, Kam Y. J. Zhang, Qing Yang
Software Mentions: 3
Published: almost 4 years ago

10.1038/srep28288

Function-specific virtual screening for GPCR ligands using a combined scoring method
Cited by: 71
Author(s): Albert J. Kooistra, Henry F. Vischer, Daniel A. McNaught-Flores, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
Software Mentions: 3
Published: over 8 years ago

10.1371/journal.pone.0073478

Virtual Screening Models for Prediction of HIV-1 RT Associated RNase H Inhibition
Cited by: 25
Author(s): Vasanthanathan Poongavanam, Jacob Kongsted
Software Mentions: 3
Published: about 11 years ago

10.1038/s41598-019-53410-z

Discovery of a potent small molecule inhibiting Huntington’s disease (HD) pathogenesis via targeting CAG repeats RNA and Poly Q protein
Cited by: 23
Author(s): Eshan Khan, Subodh Kumar Mishra, Ribhav Mishra, Amit Kumar Mishra, Amit Kumar
Software Mentions: 3
Published: almost 5 years ago

10.3390/molecules26041134

Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease
Cited by: 9
Author(s): Roxanna Hajbabaie, Matthew T. Harper, Taufiq Rahman
Software Mentions: 3
Published: over 3 years ago

10.3390/ijms21124193

Computer-Aided Ligand Discovery for Estrogen Receptor Alpha
Cited by: 31
Author(s): Divya Bafna, Fuqiang Ban, Paul S. Rennie, Kriti Singh, Artem Cherkasov
Software Mentions: 3
Published: over 4 years ago

10.1186/1472-6807-8-45

Protein Functional Surfaces: Global Shape Matching and Local Spatial Alignments of Ligand Binding Sites
Cited by: 66
Author(s): T.A. Binkowski, Andrzej Joachimiak
Software Mentions: 3
Published: almost 17 years ago

10.1002/minf.202000081

<scp>sensaas</scp> : Shape‐based Alignment by Registration of Colored Point‐based Surfaces
Cited by: 1
Author(s): Dominique Douguet, Frédéric Payan
Software Mentions: 3
Published: over 4 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

10.1038/srep21548

μ Opioid receptor: novel antagonists and structural modeling
Cited by: 62
Author(s): Teresa Kaserer, Aquilino Lantero, Helmut Schmidhammer, Mariana Spetea, Daniela Schuster
Software Mentions: 2
Published: over 8 years ago

10.18632/oncotarget.17207

Eg5 inhibitor YL001 induces mitotic arrest and inhibits tumor proliferation
Cited by: 13
Author(s): Yufei Wang, Xingyu Wu, Mufeng Du, Xi Chen, Xianling Ning, Hong Chen, Siyuan Wang, Jia Liu, Zhenming Liu, Ridong Li, Ge Fu, Chunguang Wang, Michael A. McNutt, Demin Zhou, Yuxin Yin
Software Mentions: 2
Published: over 7 years ago

10.3390/biom11010111

Derivatives of Tenuazonic Acid as Potential New Multi-Target Anti-Alzheimer’s Disease Agents
Cited by: 14
Author(s): Viviana Poliseno, Sı́lvia Chaves, Leonardo Brunetti, Fulvio Loiodice, Antonio Carrieri, Antonio Laghezza, Paolo Tortorella, João Duarte Magalhães, Sandra M. Cardoso, M. Amélia Santos, Luca Piemontese
Software Mentions: 2
Published: almost 4 years ago

10.1038/s41598-017-07794-5

In silico model of the human ClC-Kb chloride channel: pore mapping, biostructural pathology and drug screening
Cited by: 11
Author(s): Maxime Louet, Sara Bitam, Naziha Bakouh, Yohan Bignon, Gabrielle Planelles, David Lagorce, Maria A. Miteva, Dominique Eladari, Jacques Teulon, Bruno O. Villoutreix
Software Mentions: 2
Published: over 7 years ago

10.1371/journal.pone.0021554

Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors
Cited by: 8
Author(s): Wang Quan, Kerstin Birod, Carlo Angioni, Sabine Grösch, Tim Geppert, Petra Schneider, Matthias Rupp
Software Mentions: 2
Published: over 13 years ago

10.3390/ph13090209

Identification of New Rofecoxib-Based Cyclooxygenase-2 Inhibitors: A Bioinformatics Approach
Cited by: 46
Author(s): Rozires P Leão, Jorddy Neves Cruz, Glauber Vilhena da Costa, Elenilze F B Ferreira, Raí C. Silva, Lúcio Rocha de Lima, Rosivaldo S. Borges, Gabriela Bianchi dos Santos, Cleydson Breno Rodrigues dos Santos
Software Mentions: 2
Published: about 4 years ago

10.1038/s41598-018-37908-6

OptiPharm: An evolutionary algorithm to compare shape similarity
Cited by: 13
Author(s): Savíns Puertas-Martín, Juana López Redondo, Pilar M. Ortigosa, Horacio Pérez‐Sánchez
Software Mentions: 2
Published: almost 6 years ago

10.3390/ijms22158252

Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3β Allosteric Modulators Addressed to Neurodegenerative Diseases
Cited by: 6
Author(s): Guilherme M. Silva, Rosivaldo S. Borges, Kelton L. B. Santos, Leonardo Bruno Federico, Isaque Antônio Galindo Francischini, Suzane Quintana Gomes, Mariana Pegrucci Barcelos, Raí C. Silva, Cleydson Breno Rodrigues dos Santos, Carlos Henrique Tomich de Paula da Silva
Software Mentions: 2
Published: over 3 years ago

10.1038/s41598-020-78077-9

Repurposing of FDA approved ring systems through bi-directional target-ring system dual screening
Cited by: 2
Author(s): Surendra Kumar, Cheongyun Jang, Lalita Subedi, Sun Yeou Kim, Mi‐Hyun Kim
Software Mentions: 2
Published: almost 4 years ago

10.1186/s12858-015-0048-3

Identification of inhibitors that target dual-specificity phosphatase 5 provide new insights into the binding requirements for the two phosphate pockets
Cited by: 10
Author(s): Terrence S. Neumann, Elise A. Span, Kelsey S. Kalous, Robert D. Bongard, Adam Gastonguay, Michael Lepley, Raman G. Kutty, Jaladhi Nayak, Chris Bohl, Rachel G. Lange, Majher I. Sarker, Marat R. Talipov, Rajendra Rathore, Ramani Ramchandran, Daniel S. Sem
Software Mentions: 2
Published: about 9 years ago

10.1016/j.ymeth.2020.06.016

Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition
Cited by: 45
Author(s): Sebastian Raschka, Benjamin Kaufman
Software Mentions: 2
Published: over 4 years ago

10.1186/s13321-014-0051-5

Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
Cited by: 48
Author(s): Mahendra Awale, Xian Jin, Jean‐Louis Reymond
Software Mentions: 2
Published: over 9 years ago

10.3389/fonc.2020.633142

Discovery of New Catalytic Topoisomerase II Inhibitors for Anticancer Therapeutics
Cited by: 17
Author(s): Victor M. Matias-Barrios, Mariia Radaeva, Yi Song, Zaccary Alperstein, Ahn R. Lee, Veronika Schmitt, Joseph Lee, Fuqiang Ban, Ning Xie, Jianfei Qi, Nada Lallous, Martin Gleave, Artem Cherkasov, Xuesen Dong
Software Mentions: 2
Published: almost 4 years ago

10.3389/fphar.2020.00246

Structure-Based Screening of Plasmodium berghei Glutathione S-Transferase Identifies CB-27 as a Novel Antiplasmodial Compound
Cited by: 5
Author(s): Emilee E. Colón-Lorenzo, Daisy D. Colón-López, Joel Vega-Rodríguez, Alice Dupin, David A. Fidock, Abel Baerga‐Ortiz, José G. Ortíz, Jürgen Bosch, Adelfa E. Serrano
Software Mentions: 2
Published: over 4 years ago

10.3389/fphar.2018.00146

QSAR-Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities
Cited by: 21
Author(s): Marília N. N. Lima, Cleber C. Melo-Filho, Gustavo Capatti Cassiano, Bruno J. Neves, Vinícius M. Alves, Rodolpho C. Braga, Pedro Vitor Lemos Cravo, Eugene Muratov, Juliana Calit, Daniel Youssef Bargieri, Fábio Trindade Maranhão Costa, Carolina Horta Andrade
Software Mentions: 2
Published: over 6 years ago

10.3390/ijms18102102

Combined Virtual and Experimental Screening for CK1 Inhibitors Identifies a Modulator of p53 and Reveals Important Aspects of in Silico Screening Performance
Cited by: 8
Author(s): Vassilios Myrianthopoulos, Olivier Lozach, Danae Zareifi, Leonidas G. Alexopoulos, Laurent Meijer, Vassilis G. Gorgoulis, Emmanuel Mikros
Software Mentions: 2
Published: about 7 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

10.3389/fphar.2018.01134

Network-Based Methods for Prediction of Drug-Target Interactions
Cited by: 118
Author(s): Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang
Software Mentions: 2
Published: about 6 years ago

10.1186/1758-2946-3-13

PubChem3D: Similar conformers
Cited by: 28
Author(s): Evan Bolton, Sunghwan Kim, Stephen H. Bryant
Software Mentions: 2
Published: over 13 years ago

10.1186/s13321-019-0346-7

Binding mode information improves fragment docking
Cited by: 13
Author(s): Célien Jacquemard, Malgorzata N. Drwal, Jérémy Desaphy, Esther Kellenberger
Software Mentions: 2
Published: over 5 years ago

10.1186/s13321-019-0390-3

Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening
Cited by: 5
Author(s): Anna Lovrics, Veronika F.S. Pape, Dániel Szisz, Adrián Kalászi, Petra Heffeter, Csaba Magyar, Gergely Szakács
Software Mentions: 2
Published: almost 5 years ago

10.3390/molecules25204723

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
Cited by: 75
Author(s): Javier Vázquez, Michel Angel Lopez, Enric Gibert, Enric Herrero, F. Javier Luque
Software Mentions: 2
Published: about 4 years ago

10.3390/ph12010020

Identification of Potential Inhibitors from Pyriproxyfen with Insecticidal Activity by Virtual Screening
Cited by: 37
Author(s): Ryan da Silva Ramos, Josivan da Silva Costa, Rai Campos Silva, Glauber Vilhena da Costa, Alex Bruno Lobato Rodrigues, Érica de Menezes Rabelo, Raimundo Nonato Picanço Souto, Carlton A. Taft, Carlos Henrique Tomich de Paula da Silva, Joaquín M. Campos Rosa, Cleydson Breno Rodrigues dos Santos, Williams Jorge da Cruz Macêdo
Software Mentions: 2
Published: almost 6 years ago

10.1016/j.ejmech.2015.04.017

Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2
Cited by: 16
Author(s): Teresa Kaserer, Veronika Temml, Zsófia Kutil, Tomáš Vaněk, Přemysl Landa, Daniela Schuster
Software Mentions: 2
Published: over 9 years ago

10.1186/1752-153X-1-12

Fast 3D shape screening of large chemical databases through alignment-recycling
Cited by: 29
Author(s): Fabien Fontaine, Evan Bolton, Yulia V. Borodina, Stephen H. Bryant
Software Mentions: 2
Published: over 17 years ago

10.3390/ijms21197026

Beyond the Canonical Endocannabinoid System. A Screening of PPAR Ligands as FAAH Inhibitors
Cited by: 8
Author(s): Leonardo Brunetti, Antonio Carrieri, Luca Piemontese, Paolo Tortorella, Fulvio Loiodice, Antonio Laghezza
Software Mentions: 2
Published: about 4 years ago

10.3389/fchem.2018.00138

Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds
Cited by: 84
Author(s): Huichao Huang, Guigui Zhang, Yuquan Zhou, Chenru Lin, Suling Chen, Yutong Lin, Shangkang Mai, Zunnan Huang
Software Mentions: 2
Published: over 6 years ago

10.1371/journal.pntd.0002578

Knockdown of Asparagine Synthetase A Renders Trypanosoma brucei Auxotrophic to Asparagine
Cited by: 12
Author(s): Inês Loureiro, Joana Faria, Christine Clayton, Sandra Macedo-Ribeiro, Nilanjan Roy, Nuno Santarém, Joana Tavares, Anabela Cordeiro-da-Silva
Software Mentions: 2
Published: almost 11 years ago

10.1371/journal.ppat.1008716

Site-directed M2 proton channel inhibitors enable synergistic combination therapy for rimantadine-resistant pandemic influenza
Cited by: 8
Author(s): Claire Scott, Jayakanth Kankanala, Toshana L. Foster, Daniel H. Goldhill, Peng Bao, Katie J. Simmons, Marieke Pingen, Matthew Bentham, Elizabeth Atkins, Eleni-Anna Loundras, Ruth A. Elderfield, Jolyon K. Claridge, Joseph Thompson, Peter Stilwell, Ranjitha Tathineni, Clive S. McKimmie, Paul Targett-Adams, Jason R. Schnell, Graham P. Cook, Stephen D. Evans, William Barclay, Richard Foster, Stephen Griffin
Software Mentions: 2
Published: about 4 years ago

10.1186/1758-2946-1-14

Optimal assignment methods for ligand-based virtual screening
Cited by: 80
Author(s): Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Andreas Zell
Software Mentions: 1
Published: about 15 years ago

10.1186/1758-2946-3-9

PubChem3D: Diversity of shape
Cited by: 15
Author(s): Evan Bolton, Sunghwan Kim, Stephen H. Bryant
Software Mentions: 1
Published: over 13 years ago

10.1186/1758-2946-3-23

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening
Cited by: 9
Author(s): Andreas Jahn, Lars Rosenbaum, Georg Hinselmann, Andreas Zell
Software Mentions: 1
Published: over 13 years ago

10.1186/1758-2946-3-25

PubChem3D: Shape compatibility filtering using molecular shape quadrupoles
Cited by: 9
Author(s): Sunghwan Kim, Evan Bolton, Stephen H. Bryant
Software Mentions: 1
Published: over 13 years ago

10.1186/1758-2946-3-32

PubChem3D: a new resource for scientists
Cited by: 115
Author(s): Evan Bolton, Jie Chen, Sunghwan Kim, Lianyi Han, Siqian He, Wenyao Shi, Vahan Simonyan, Yan Sun, Paul A. Thiessen, Jiyao Wang, Bo Yu, Jian Zhang, Stephen H. Bryant
Software Mentions: 1
Published: about 13 years ago

10.1186/1758-2946-4-S1-O20

Ligand based lead generation - considering chemical accessibility in rescaffolding approaches via BROOD
Cited by: 5
Author(s): Li‐hsing Wang, Andreas Evers, Peter Monecke, Thorsten Naumann
Software Mentions: 1
Published: over 12 years ago

10.1186/1758-2946-5-1

PubChem3D: conformer ensemble accuracy
Cited by: 51
Author(s): Sunghwan Kim, Evan Bolton, Stephen H. Bryant
Software Mentions: 1
Published: almost 12 years ago

10.1186/s13321-015-0089-z

Optimizing drug–target interaction prediction based on random walk on heterogeneous networks
Cited by: 53
Author(s): Abhik Seal, Yong‐Yeol Ahn, David Wild
Software Mentions: 1
Published: about 9 years ago

10.1186/s13321-016-0163-1

Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets
Cited by: 12
Author(s): Sunghwan Kim, Evan Bolton, Stephen H. Bryant
Software Mentions: 1
Published: about 8 years ago

10.1007/s10822-014-9710-x

Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designs
Cited by: 13
Author(s): Georgia B. McGaughey, Christopher I. Bayly, Christopher D. Cox, John D. Schreier, Michael J. Breslin, Michael J. Bogusky, Steve Pitzenberger, Richard G. Ball, Paul J. Coleman
Software Mentions: 1
Published: almost 11 years ago

10.1080/14756366.2018.1480614

Discovery of cyanopyridine scaffold as novel indoleamine-2,3-dioxygenase 1 (IDO1) inhibitors through virtual screening and preliminary hit optimisation
Cited by: 17
Author(s): Xi Xu, Jie Ren, Yinghe Ma, Hongting Liu, Quanjin Rong, Yifan Feng, Yameng Wang, Changhong Yu, Ruijia Ge, Zhiyu Li, Jinlei Bian
Software Mentions: 1
Published: almost 6 years ago

10.1080/14756366.2019.1684911

Structure activity relationship studies on Amb639752: toward the identification of a common pharmacophoric structure for DGKα inhibitors
Cited by: 16
Author(s): Suresh Velnati, Alberto Massarotti, A Antona, Maria Talmon, Luigia Grazia Fresu, Alessandra Galetto, Daniela Capello, Alessandra Bertoni, Valentina Mercalli, Andrea Graziani, Gian Cesare Tron, Gianluca Baldanzi
Software Mentions: 1
Published: about 5 years ago

10.1080/14756366.2021.1981306

Inhibitors of histone deacetylase 6 based on a novel 3-hydroxy-isoxazole zinc binding group
Cited by: 5
Author(s): Pasquale Linciano, Luca Pinzi, Silvia Belluti, Ugo Chianese, Rosaria Benedetti, Davide Moi, Lucia Altucci, Silvia Franchini, Carol Imbriano, Claudia Sorbi, Giulio Rastelli
Software Mentions: 1
Published: almost 4 years ago

10.1371/journal.ppat.1005235

Depletion of M. tuberculosis GlmU from Infected Murine Lungs Effects the Clearance of the Pathogen
Cited by: 33
Author(s): Vijay Soni, S.K. Upadhayay, Priyanka Suryadevara, Ganesh Samla, Archana Singh, Perumal Yogeeswari, Dharmarajan Sriram, Vinay Kumar Nandicoori
Software Mentions: 1
Published: about 9 years ago

10.1038/srep30393

Fast, label-free super-resolution live-cell imaging using rotating coherent scattering (ROCS) microscopy
Cited by: 53
Author(s): Felix Jünger, Philipp von Olshausen, Alexander Rohrbach
Software Mentions: 1
Published: over 8 years ago

10.1038/s41598-017-13343-x

Unveiling some FDA-approved drugs as inhibitors of the store-operated Ca2+ entry pathway
Cited by: 45
Author(s): S.M. Jamshedur Rahman, Taufiq Rahman
Software Mentions: 1
Published: about 7 years ago

10.1038/s41598-018-22303-y

In silico screening for human norovirus antivirals reveals a novel non-nucleoside inhibitor of the viral polymerase
Cited by: 23
Author(s): Salvatore Ferla, Natalie E. Netzler, Sebastiano Ferla, Sofia Veronese, Daniel Enosi Tuipulotu, Salvatore Guccione, Andrea Brancale, Marcella Bassetto
Software Mentions: 1
Published: over 6 years ago

10.3390/s19071552

Monitoring Systems and Numerical Models to Study Coastal Sites
Cited by: 24
Author(s): Elvira Armenio, Mouldi Ben Meftah, Diana De Padova, Francesca De Serio, Michele Mossa
Software Mentions: 1
Published: over 5 years ago

10.1186/1745-6215-15-402

Palliative radiotherapy in addition to self-expanding metal stent for improving dysphagia and survival in advanced oesophageal cancer (ROCS: Radiotherapy after Oesophageal Cancer Stenting): study protocol for a randomized controlled trial
Cited by: 18
Author(s): Douglas Adamson, Jane Blazeby, Annmarie Nelson, Chris Hurt, Lisette Sheena Nixon, Jim Fitzgibbon, Tom Crosby, John Staffurth, Mim Evans, Noreen Kelly, David Cohen, Gareth Griffiths, Anthony Byrne
Software Mentions: 1
Published: about 10 years ago

10.1128/mBio.02839-20

A Targeted Computational Screen of the SWEETLEAD Database Reveals FDA-Approved Compounds with Anti-Dengue Viral Activity
Cited by: 5
Author(s): Jasmine Moshiri, David A Constant, Bowen Liu, Roberto Mateo, Steven Kearnes, Paul Novick, Ritika Prasad, Claude M. Nagamine, Vijay S. Pande, Karla Kirkegaard
Software Mentions: 1
Published: almost 4 years ago

10.3892/or.2012.1870

Natural chalcones as dual inhibitors of HDACs and NF-κB
Cited by: 65
Author(s): Barbora Orlikova, Michaël Schnekenburger, Mire Zloh, F Golais, Marc Diederich, Deniz Taşdemir
Software Mentions: 1
Published: over 12 years ago

10.3390/antibiotics10080934

Non-β-Lactam Allosteric Inhibitors Target Methicillin-Resistant Staphylococcus aureus: An In Silico Drug Discovery Study
Cited by: 20
Author(s): Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman, Othman R. Alzahrani, Fahad M. Alshabrmi, Esraa Khalaf, Mahmoud Moustafa, Faris Alrumaihi, Khaled S. Allemailem, Mahmoud E. S. Soliman, Paul W. Paré, Mohamed‐Elamir F. Hegazy, Mohamed A. M. Atia
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms18010137

A Thoroughly Validated Virtual Screening Strategy for Discovery of Novel HDAC3 Inhibitors
Cited by: 8
Author(s): Huabin Hu, Jie Xia, Dongmei Wang, Xiang Simon Wang, Song Wu
Software Mentions: 1
Published: almost 8 years ago

10.3390/ijms21124380

Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement
Cited by: 8
Author(s): Viet-Khoa Tran-Nguyen, Didier Rognan
Software Mentions: 1
Published: over 4 years ago

10.3390/ijms22084175

Antifungal Activity and DNA Topoisomerase Inhibition of Hydrolysable Tannins from Punica granatum L.
Cited by: 17
Author(s): Virginia Brighenti, Ramona Iseppi, Luca Pinzi, Annamaria Mincuzzi, Antonio Ippolito, Patrizia Messi, Simona Marianna Sanzani, Giulio Rastelli, Federica Pellati
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms22095052

Active Components from Cassia abbreviata Prevent HIV-1 Entry by Distinct Mechanisms of Action
Cited by: 5
Author(s): Yue Zheng, Xian‐Wen Yang, Dominique Schols, Mattia Mori, Bruno Botta, Andy Chevigné, Martin Mulinge, André Steinmetz, Jean-Claude Schmit, Carole Seguin-Devaux
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms22189685

Novel Pyridine Bioisostere of Cabozantinib as a Potent c-Met Kinase Inhibitor: Synthesis and Anti-Tumor Activity against Hepatocellular Carcinoma
Cited by: 5
Author(s): Ujjwala Karmacharya, Diwakar Guragain, Prakash Chaudhary, Jun-Goo Jee, Jung‐Ae Kim, Byeong‐Seon Jeong
Software Mentions: 1
Published: about 3 years ago

10.1016/j.isci.2021.102270

Pharmacological and nutritional targeting of voltage-gated sodium channels in the treatment of cancers
Cited by: 23
Author(s): Osbaldo Lopez‐Charcas, Piyasuda Pukkanasut, Sadanandan E. Velu, William J. Brackenbury, Tim G. Hales, Pierre Besson, Juan Carlos Gómora, Sébastien Roger
Software Mentions: 1
Published: over 3 years ago

10.1364/OE.27.025280

Super-condenser enables labelfree nanoscopy
Cited by: 10
Author(s): Florian Ströhl, Ida S. Opstad, Jean-Claude Tinguely, Firehun Tsige Dullo, Ioanna Mela, Johannes Osterrieth, Balpreet Singh Ahluwalia, Clemens F. Kaminski
Software Mentions: 1
Published: about 5 years ago

10.3390/ijms17091508

Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators
Cited by: 32
Author(s): Lucía Pérez-Regidor, Malik Zarioh, Laura G. Ortega, Sonsoles Martín‐Santamaría
Software Mentions: 1
Published: about 8 years ago

10.3390/antiox9050384

Dual SMO/BRAF Inhibition by Flavonolignans from Silybum marianum
Cited by: 13
Author(s): Antonia Diukendjieva, Maya M. Zaharieva, Mattia Mori, Petko Alov, Ivanka Tsakovska, Tania Pencheva, Hristo Najdenski, Vladimı́r Křen, Chiara Felici, Francesca Bufalieri, Lucia Di Marcotullio, Bruno Botta, Maurizio Botta, Ilza Pajeva
Software Mentions: 1
Published: over 4 years ago

10.1016/j.antiviral.2015.10.001

Identification of a lead like inhibitor of the hepatitis C virus non-structural NS2 autoprotease
Cited by: 3
Author(s): J.C. Shaw, Mark Harris, Colin W. G. Fishwick
Software Mentions: 1
Published: almost 9 years ago

10.1016/j.antiviral.2018.06.003

Identification of a small molecule inhibitor of Ebola virus genome replication and transcription using in silico screening
Cited by: 13
Author(s): Victoria Easton, Martin J. McPhillie, Isabel García-Dorival, John N. Barr, Thomas A. Edwards, Richard Foster, Colin W. G. Fishwick, Mark Harris
Software Mentions: 1
Published: over 6 years ago

10.1186/s12859-018-2523-5

Convolutional neural network based on SMILES representation of compounds for detecting chemical motif
Cited by: 102
Author(s): Maya Hirohara, Yutaka Saitō, Yuki Koda, Kengo Sato, Yasubumi Sakakibara
Software Mentions: 1
Published: almost 6 years ago

10.1186/1471-2105-14-S14-S16

Drug activity prediction using multiple-instance learning via joint instance and feature selection
Cited by: 19
Author(s): Zhendong Zhao, Gang Fu, Sheng Liu, Khaled M. Elokely, Robert J. Doerksen, Yixin Chen, Dawn Wilkins
Software Mentions: 1
Published: about 11 years ago

10.1186/1471-2105-11-500

Analysis of X-ray Structures of Matrix Metalloproteinases via Chaotic Map Clustering
Cited by: 9
Author(s): Ilenia Giangreco, Orazio Nicolotti, Angelo Carotti, Francesco De Carlo, G. Gargano, R. Bellotti
Software Mentions: 1
Published: about 14 years ago

10.1186/1471-2105-10-245

Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity
Cited by: 23
Author(s): Flavien Quintus, Olivier Spérandio, Julien Grynberg, Michel Petitjean, Pierre Tufféry
Software Mentions: 1
Published: about 15 years ago

10.1186/1471-2105-13-128

ROCS: a Reproducibility Index and Confidence Score for Interaction Proteomics Studies
Cited by: 8
Author(s): Jean-Eudes Dazard, Sudipto Saha, Rob M. Ewing
Software Mentions: 1
Published: over 12 years ago

10.1186/1471-2458-13-1009

Association between body mass index and health-related quality of life, and the impact of self-reported long-term conditions – cross-sectional study from the south Yorkshire cohort dataset
Cited by: 42
Author(s): Benjamin Kearns, Roberta Ara, Janet Harris, Clare Relton
Software Mentions: 1
Published: about 11 years ago

10.1016/j.bcp.2020.113834

In silico screening of GMQ-like compounds reveals guanabenz and sephin1 as new allosteric modulators of acid-sensing ion channel 3
Cited by: 10
Author(s): Gerard Callejo, Luke A. Pattison, Jack Greenhalgh, Sampurna Chakrabarti, Evangelia Andreopoulou, James R.F. Hockley, Ewan St. John Smith, Taufiq Rahman
Software Mentions: 1
Published: over 4 years ago

10.1016/j.bmcl.2015.10.077

Identification and activity of inhibitors of the essential nematode-specific metalloprotease DPY-31
Cited by: 6
Author(s): Gillian Stepek, Douglas R. Houston, Lynne Williams, Gillian McCormack, Malcolm D. Walkinshaw, Antony P. Page
Software Mentions: 1
Published: almost 9 years ago

10.3390/life11070722

Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach
Cited by: 4
Author(s): Luminita Crisan, Alina Bora
Software Mentions: 1
Published: over 3 years ago

10.1002/mbo3.814

Antibacterial activity of synthetic 1,3‐bis(aryloxy)propan‐2‐amines against Gram‐positive bacteria
Cited by: 13
Author(s): Mateus Sá Magalhães Serafim, Stefânia Neiva Lavorato, Thales Kronenberger, Yamara Viana Sousa, Graziele Pereira Oliveira, Simone Gonçalves Dos Santos, Erna Geessien Kroon, Vinícius Gonçalves Maltarollo, Ricardo José Alves, Bruno Eduardo Fernandes Mota
Software Mentions: 1
Published: over 5 years ago

10.3390/molecules200712841

Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery
Cited by: 47
Author(s): Woong‐Hee Shin, Xiaolei Zhu, Mark G. Bures, Daisuke Kihara
Software Mentions: 1
Published: over 9 years ago

10.3390/molecules26020330

In Search for Multi-Target Ligands as Potential Agents for Diabetes Mellitus and Its Complications—A Structure-Activity Relationship Study on Inhibitors of Aldose Reductase and Protein Tyrosine Phosphatase 1B
Cited by: 13
Author(s): Rosaria Ottanà, Paolo Paoli, Mario Cappiello, Trung Ngoc Nguyen, Ilenia Adornato, Antonella Del Corso, Massimo Genovese, Ilaria Nesi, Roberta Moschini, Alexandra Naß, Gerhard Wolber, Rosanna Maccari
Software Mentions: 1
Published: almost 4 years ago

10.3390/molecules23030678

Discovery of N-(Naphtho[1,2-b]Furan-5-Yl) Benzenesulfonamides as Novel Selective Inhibitors of Triple-Negative Breast Cancer (TNBC)
Cited by: 3
Author(s): Chen Ya, Yong Tang, Beibei Mao, Wenchao Li, Hongwei Jin, Liangren Zhang, Zhenming Liu
Software Mentions: 1
Published: over 6 years ago

10.3390/molecules22101588

Novel FXa Inhibitor Identification through Integration of Ligand- and Structure-Based Approaches
Cited by: 8
Author(s): Carlos F. Lagos, Gerardine F. Segovia, Nicolás Núñez-Navarro, Mario Faúndez, Flavia Zacconi
Software Mentions: 1
Published: about 7 years ago

10.3390/molecules191119209

Discovery of Novel Small-Molecule Compounds with Selective Cytotoxicity for Burkitt’s Lymphoma Cells Using 3D Ligand-Based Virtual Screening
Cited by: 0
Author(s): Martina Gobec, Izidor Sosič, Boris Brus, Aleš Obreza, Irena Mlinarič-Raščan
Software Mentions: 1
Published: almost 10 years ago

10.3390/molecules25071571

Lapatinib, Nilotinib and Lomitapide Inhibit Haemozoin Formation in Malaria Parasites
Cited by: 8
Author(s): Ana Carolina C. de Sousa, Keletso Maepa, Jill M. Combrinck, Timothy J. Egan
Software Mentions: 1
Published: over 4 years ago

10.3390/molecules21111554

Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors
Cited by: 17
Author(s): Bing Hu, Zheng-Kun Kuang, Shiyu Feng, Dong Wang, Shan He, De-Xin Kong
Software Mentions: 1
Published: almost 8 years ago

10.3390/molecules22061029

Virtual Screening against Phosphoglycerate Kinase 1 in Quest of Novel Apoptosis Inhibitors
Cited by: 10
Author(s): Jie Xia, Bo Feng, Qianhang Shao, Yu‐He Yuan, Xiang Simon Wang, Nai‐Hong Chen, Song Wu
Software Mentions: 1
Published: over 7 years ago

10.3390/molecules24142567

In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)
Cited by: 19
Author(s): Luca Pinzi, Christian Lherbet, Michel Baltas, Federica Pellati, Giulio Rastelli
Software Mentions: 1
Published: over 5 years ago