3.0(top 20%)
impact factor
2.4K(top 10%)
papers
98.8K(top 5%)
citations
124(top 5%)
h-index
3.1(top 20%)
extended IF
2.6K
all documents
106.0K
doc citations
246(top 2%)
g-index

Top Articles

#TitleJournalYearCitations
1Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichmentsJournal of Computer-Aided Molecular Design20135,333
2MOPAC: A semiempirical molecular orbital programJournal of Computer-Aided Molecular Design19902,683
3Ligand docking and binding site analysis with PyMOL and Autodock/VinaJournal of Computer-Aided Molecular Design20102,116
4Epik: a software program for pK a prediction and protonation state generation for drug-like moleculesJournal of Computer-Aided Molecular Design20071,877
5(null)Journal of Computer-Aided Molecular Design19971,573
6Virtual Computational Chemistry Laboratory – Design and DescriptionJournal of Computer-Aided Molecular Design20051,355
7Molecular graph convolutions: moving beyond fingerprintsJournal of Computer-Aided Molecular Design20161,294
8(null)Journal of Computer-Aided Molecular Design20021,123
9(null)Journal of Computer-Aided Molecular Design20011,091
10PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary resultsJournal of Computer-Aided Molecular Design20061,085
11Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4Journal of Computer-Aided Molecular Design1996954
12Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solutionJournal of Computer-Aided Molecular Design2010894
13The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structureJournal of Computer-Aided Molecular Design1994893
14The computer program LUDI: A new method for the de novo design of enzyme inhibitorsJournal of Computer-Aided Molecular Design1992779
15VEGA – An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programmingJournal of Computer-Aided Molecular Design2004671
16PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small moleculesJournal of Computer-Aided Molecular Design1996663
17(null)Journal of Computer-Aided Molecular Design2003645
18Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical informationJournal of Computer-Aided Molecular Design2011603
19(null)Journal of Computer-Aided Molecular Design2002584
20Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictionsJournal of Computer-Aided Molecular Design2020578
21MAB, a generally applicable molecular force field for structure modelling in medicinal chemistryJournal of Computer-Aided Molecular Design1995569
22Computer-aided drug design platform using PyMOLJournal of Computer-Aided Molecular Design2010557
23Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinitiesJournal of Computer-Aided Molecular Design1996556
24Local elevation: A method for improving the searching properties of molecular dynamics simulationJournal of Computer-Aided Molecular Design1994551
25Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based searchJournal of Computer-Aided Molecular Design2007540
26Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpiesJournal of Computer-Aided Molecular Design2014479
27Estimation of the size of drug-like chemical space based on GDB-17 dataJournal of Computer-Aided Molecular Design2013471
28FRED and HYBRID docking performance on standardized datasetsJournal of Computer-Aided Molecular Design2012466
29Guidelines for the analysis of free energy calculationsJournal of Computer-Aided Molecular Design2015461
30(null)Journal of Computer-Aided Molecular Design1998427
31LUDI: rule-based automatic design of new substituents for enzyme inhibitor leadsJournal of Computer-Aided Molecular Design1992419
32FreeSolv: a database of experimental and calculated hydration free energies, with input filesJournal of Computer-Aided Molecular Design2014412
33(null)Journal of Computer-Aided Molecular Design2002410
34Variability in docking success rates due to dataset preparationJournal of Computer-Aided Molecular Design2012403
35Development and validation of a modular, extensible docking program: DOCK 5Journal of Computer-Aided Molecular Design2006398
36TargetNet: a web service for predicting potential drug–target interaction profiling via multi-target SAR modelsJournal of Computer-Aided Molecular Design2016374
37Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?Journal of Computer-Aided Molecular Design2008373
38A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonistsJournal of Computer-Aided Molecular Design1993368
39A genetic algorithm for flexible molecular overlay and pharmacophore elucidationJournal of Computer-Aided Molecular Design1995356
40Boltzmann's principle, knowledge-based mean fields and protein folding. An approach to the computational determination of protein structuresJournal of Computer-Aided Molecular Design1993355
41Docking and scoring with ICM: the benchmarking results and strategies for improvementJournal of Computer-Aided Molecular Design2012349
42Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFAJournal of Computer-Aided Molecular Design1993347
43(null)Journal of Computer-Aided Molecular Design2002334
44Class IV charge models: A new semiempirical approach in quantum chemistryJournal of Computer-Aided Molecular Design1995320
45AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solutionJournal of Computer-Aided Molecular Design1992319
46Comparative study of several algorithms for flexible ligand dockingJournal of Computer-Aided Molecular Design2003319
47Lessons learned from comparing molecular dynamics engines on the SAMPL5 datasetJournal of Computer-Aided Molecular Design2016318
48Strategic approaches to drug design. I. An integrated software framework for molecular modellingJournal of Computer-Aided Molecular Design1987314
49HINT: A new method of empirical hydrophobic field calculation for CoMFAJournal of Computer-Aided Molecular Design1991313
50Recommendations for evaluation of computational methodsJournal of Computer-Aided Molecular Design2008308