Most cited papers in Computational Drug Discovery Methods
What are the most cited papers in Computational Drug Discovery Methods?
The most cited paper in Computational Drug Discovery Methods is "A short history of SHELX" (George M. Sheldrick, 2007), with 87,903 citations. Next come "AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading" (38,730) and "A new and rapid colorimetric determination of acetylcholinesterase activity" (27,264).
Showing 50 of 100 papers. Every paper with more than 3,109 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | A short history of SHELX George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography | 21 Dec 2007 | 87,903 |
| 2 | AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry | 4 Jun 2009 | 38,730 |
| 3 | A new and rapid colorimetric determination of acetylcholinesterase activity George L. Ellman, K. Diane Courtney, Valentino Andres et al. · Biochemical Pharmacology | Jul 1961 | 27,264 |
| 4 | AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry | 27 Apr 2009 | 25,864 |
| 5 | SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules Antoine Daina, Olivier Alain Michielin, Vincent Zoete · Scientific Reports | 3 Mar 2017 | 18,169 |
| 6 | Overview of the CCP 4 suite and current developments Martyn Winn, Charles C. Ballard, Kevin D. Cowtan et al. · Acta Crystallographica Section D Biological Crystallography | 17 Mar 2011 | 12,694 |
| 7 | Principal component analysis Svante Wold, Kim H. Esbensen, Paul L. M. Geladi · Chemometrics and Intelligent Laboratory Systems | Aug 1987 | 11,762 |
| 8 | Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews | 1997 | 11,492 |
| 9 | Open Babel: An open chemical toolbox Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics | 7 Oct 2011 | 11,469 |
| 10 | Correlation Coefficients: Appropriate Use and Interpretation Patrick R. Schober, Christa Boer, Lothar Andreas Schwarte · Anesthesia & Analgesia | 25 Feb 2018 | 11,012 |
| 11 | In silico prediction of protein-protein interactions in human macrophages Oussema Souiai, Fatma Zahra Guerfali, Slimane Ben Miled et al. · BMC Research Notes | 2014 | 10,946 |
| 12 | Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry | 15 Nov 1998 | 10,945 |
| 13 | Inference of Macromolecular Assemblies from Crystalline State Evgeny Krissinel, Kim Henrick · Journal of Molecular Biology | 15 May 2007 | 10,600 |
| 14 | The Cambridge Structural Database Colin R. Groom, Ian J. Bruno, Matthew P. Lightfoot et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials | Apr 2016 | 10,346 |
| 15 | Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy Richard A. Friesner, Jay L. Banks, Robert B. Murphy et al. · Journal of Medicinal Chemistry | 27 Feb 2004 | 10,177 |
| 16 | The STRING database in 2023: protein–protein association networks and functional enrichment analyses for any sequenced genome of interest Damian Szklarczyk, Rebecca L. Kirsch, Mikaela Koutrouli et al. · Nucleic Acids Research | 19 Oct 2022 | 9,763 |
| 17 | DrugBank 5.0: a major update to the DrugBank database for 2018 David Scott Wishart et al. · Nucleic Acids Research | 4 Nov 2017 | 9,014 |
| 18 | LIGAND: A versatile computerized approach for characterization of ligand-binding systems Peter J. Munson, David Rodbard · Analytical Biochemistry | Sep 1980 | 8,497 |
| 19 | Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals Joel Bernstein, Raymond E. Davis, Liat Shimoni et al. · Angewandte Chemie International Edition in English | 18 Aug 1995 | 8,233 |
| 20 | Power failure: why small sample size undermines the reliability of neuroscience Katherine Susan Button, John P. A. Ioannidis, Claire Mokrysz et al. · Nature reviews. Neuroscience | 10 Apr 2013 | 8,063 |
| 21 | Extended-Connectivity Fingerprints David O. Williams Rogers, Mathew Hahn · Journal of Chemical Information and Modeling | 28 Apr 2010 | 7,989 |
| 22 | GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Sander Pronk, Szilárd Páll, Roland Schulz et al. · Bioinformatics | 13 Feb 2013 | 7,730 |
| 23 | AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings Jérôme Eberhardt, Diogo Santos‐Martins, Andreas Frank Tillack et al. · Journal of Chemical Information and Modeling | 19 Jul 2021 | 7,454 |
| 24 | Quantitative analysis of dose-effect relationships: the combined effects of multiple drugs or enzyme inhibitors Ting‐Chao Chou, Paul Talalay · Advances in Enzyme Regulation | 1984 | 7,270 |
| 25 | Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019 David J. Newman, Gordon M. L. Cragg · Journal of Natural Products | 12 Mar 2020 | 7,078 |
| 26 | cytoHubba: identifying hub objects and sub-networks from complex interactome Chia-Hao Chin, Shu-Hwa Chen, Hsin-Hung Wu et al. · BMC Systems Biology | Dec 2014 | 7,025 |
| 27 | Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes Richard A. Friesner, Robert B. Murphy, Matthew P. Repasky et al. · Journal of Medicinal Chemistry | 23 Sep 2006 | 7,025 |
| 28 | A Simple Statistical Parameter for Use in Evaluation and Validation of High Throughput Screening Assays Ji-Hu Zhang, Thomas D.Y. Chung, Kevin R. Oldenburg · SLAS DISCOVERY | Apr 1999 | 7,022 |
| 29 | Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor Jun Lan, Jiwan Ge, Jinfang Yu et al. · Nature | 30 Mar 2020 | 6,769 |
| 30 | LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery Roman A. Laskowski, Mark Basil Swindells · Journal of Chemical Information and Modeling | 5 Oct 2011 | 6,702 |
| 31 | Lead- and drug-like compounds: the rule-of-five revolution Christopher A. Lipinski · Drug Discovery Today Technologies | Dec 2004 | 6,290 |
| 32 | Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments G. Madhavi Sastry, Matvey Adzhigirey, Tyler Day et al. · Journal of Computer-Aided Molecular Design | Mar 2013 | 6,230 |
| 33 | A simple practice guide for dose conversion between animals and human Anroop Balachandran Nair, Shery Jacob · Journal of Basic and Clinical Pharmacy | 2016 | 6,160 |
| 34 | Alzheimer's Disease: Genes, Proteins, and Therapy Dennis J. Selkoe · Physiological Reviews | Apr 2001 | 6,113 |
| 35 | Drug Combination Studies and Their Synergy Quantification Using the Chou-Talalay Method Ting‐Chao Chou · Cancer Research | 12 Jan 2010 | 5,842 |
| 36 | Automatic atom type and bond type perception in molecular mechanical calculations Junmei Wang, Wei Wang, Peter A. Kollman et al. · Journal of Molecular Graphics and Modelling | 4 Feb 2006 | 5,755 |
| 37 | pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures Douglas E. V. Pires, Tom L. Blundell, David Benjamin Ascher · Journal of Medicinal Chemistry | 10 Apr 2015 | 5,730 |
| 38 | PubChem Substance and Compound databases Sunghwan Kim, Paul A Thiessen, Evan Bolton et al. · Nucleic Acids Research | 22 Sep 2015 | 5,614 |
| 39 | The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities Samuel Genheden, Ulf Ryde · Expert Opinion on Drug Discovery | 2 Apr 2015 | 5,614 |
| 40 | The Connectivity Map: Using Gene-Expression Signatures to Connect Small Molecules, Genes, and Disease Justin Lamb, Emily D. Crawford, David D. Peck et al. · Science | 28 Sep 2006 | 5,546 |
| 41 | Natural products in drug discovery: advances and opportunities Atanas G. Atanasov et al. · Nature Reviews Drug Discovery | 28 Jan 2021 | 5,395 |
| 42 | Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening Thomas A. Halgren, Robert B. Murphy, Richard A. Friesner et al. · Journal of Medicinal Chemistry | 27 Feb 2004 | 5,338 |
| 43 | Theoretical Basis, Experimental Design, and Computerized Simulation of Synergism and Antagonism in Drug Combination Studies Ting‐Chao Chou · Pharmacological Reviews | Sep 2006 | 5,252 |
| 44 | On the size of the active site in proteases. I. Papain Israël Schechter, Arieh Berger · Biochemical and Biophysical Research Communications | Apr 1967 | 5,251 |
| 45 | Network medicine: a network-based approach to human disease Albert-Ĺaszló Barabási, Natali Gulbahce, Joseph Loscalzo · Nature Reviews Genetics | 17 Dec 2010 | 5,228 |
| 46 | TCMSP: a database of systems pharmacology for drug discovery from herbal medicines Jinlong Ru, Peng Li, Jinan Wang et al. · Journal of Cheminformatics | 15 Apr 2014 | 5,188 |
| 47 | Machine learning for molecular and materials science Keith T. Butler, Daniel W. Davies, Hugh Cartwright et al. · Nature | Jul 2018 | 5,033 |
| 48 | g_mmpbsa —A GROMACS Tool for High-Throughput MM-PBSA Calculations Rashmi Kumari, Rajendra Kumar, Open Source Drug Discovery Consortium et al. · Journal of Chemical Information and Modeling | 21 May 2014 | 4,935 |
| 49 | A SARS-CoV-2 protein interaction map reveals targets for drug repurposing David Ezra Gordon et al. · Nature | 30 Apr 2020 | 4,901 |
| 50 | Drug repurposing: progress, challenges and recommendations Sudeep P. Pushpakom, Francesco Iorio, Patrick A. Eyers et al. · Nature Reviews Drug Discovery | 12 Oct 2018 | 4,863 |
Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for a field when OpenAlex files it under one of the field's topics; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.