Extended-Connectivity Fingerprints
David Rogers,
M. Hahn
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12 |
2010 |
12
2010
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LigPlot+: Multiple Ligand-Protein Interaction Diagrams for Drug Discovery
R. Laskowski,
M. Swindells
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12 |
2011 |
12
2011
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g_mmpbsa - A GROMACS Tool for High-Throughput MM-PBSA Calculations
R. Kumari,
R. Kumar,
A. Lynn
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11 |
2014 |
11
2014
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ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
J. Irwin,
B. Shoichet
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11 |
2005 |
11
2005
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AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Jérôme Eberhardt,
Diogo Santos-Martins,
A. Tillack,
Stefano Forli
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11 |
2021 |
11
2021
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Basis Set Exchange: A Community Database for Computational Sciences
8 auth.
K. Schuchardt,
B. T. Didier,
Todd O. Elsethagen,
Lisong Sun,
V. Gurumoorthi,
Jared M. Chase,
...
Jun Yu Li,
T. Windus
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11 |
2007 |
11
2007
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ZINC 15 – Ligand Discovery for Everyone
T. Sterling,
J. Irwin
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11 |
2015 |
11
2015
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ZINC: A Free Tool to Discover Chemistry for Biology
J. Irwin,
T. Sterling,
Michael M. Mysinger,
Erin S. Bolstad,
R. Coleman
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11 |
2012 |
11
2012
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The Problem of Overfitting
D. Hawkins
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11 |
2004 |
11
2004
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Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
Tingjun Hou,
Junmei Wang,
Youyong Li,
Wei Wang
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11 |
2011 |
11
2011
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admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
8 auth.
F. Cheng,
Weihua Li,
Yadi Zhou,
Jie Shen,
Zengrui Wu,
Guixia Liu,
...
Philip W. Lee,
Yun Tang
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10 |
2012 |
10
2012
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LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
Gerhard Wolber,
T. Langer
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10 |
2005 |
10
2005
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Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
K. Vanommeslaeghe,
Alexander D. MacKerell
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10 |
2012 |
10
2012
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Identifying and Characterizing Binding Sites and Assessing Druggability
T. Halgren
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10 |
2009 |
10
2009
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Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
P. Hawkins,
A. Skillman,
G. Warren,
Benjamin A. Ellingson,
Matthew T. Stahl
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10 |
2010 |
10
2010
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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
Benjamin P. Pritchard,
Doaa Altarawy,
B. T. Didier,
Tara D. Gibson,
T. Windus
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10 |
2019 |
10
2019
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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
K. Vanommeslaeghe,
E. P. Raman,
Alexander D. MacKerell
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10 |
2012 |
10
2012
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DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis
T. Sander,
Joël Freyss,
M. V. Korff,
C. Rufener
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10 |
2015 |
10
2015
|
