2.8(top 20%)
impact factor
3.2K(top 10%)
papers
70.5K(top 5%)
citations
78(top 10%)
h-index
2.8(top 20%)
impact factor
3.7K
all documents
74.3K
doc citations
187(top 5%)
g-index

Top Articles

#TitleJournalYearCitations
1Automatic atom type and bond type perception in molecular mechanical calculationsJournal of Molecular Graphics and Modelling20064,173
2Beware of q2!Journal of Molecular Graphics and Modelling20023,216
3Intrinsically disordered proteinJournal of Molecular Graphics and Modelling20012,005
4Python: a programming language for software integration and developmentJournal of Molecular Graphics and Modelling19991,586
5An extensively modified version of MolScript that includes greatly enhanced coloring capabilitiesJournal of Molecular Graphics and Modelling19971,533
6Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithmJournal of Molecular Graphics and Modelling20121,449
7XCrySDen—a new program for displaying crystalline structures and electron densitiesJournal of Molecular Graphics and Modelling19991,315
8Macmolplt: a graphical user interface for GAMESSJournal of Molecular Graphics and Modelling1998981
9LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sitesJournal of Molecular Graphics and Modelling2003858
10MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biologyJournal of Molecular Graphics and Modelling2004807
11LIGSITE: automatic and efficient detection of potential small molecule-binding sites in proteinsJournal of Molecular Graphics and Modelling1997589
12Visualization of solvation structures in liquid mixturesJournal of Molecular Graphics and Modelling1997414
13VEGA: a versatile program to convert, handle and visualize molecular structure on Windows-based PCsJournal of Molecular Graphics and Modelling2002404
14Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methodsJournal of Molecular Graphics and Modelling2010390
15Consensus scoring for ligand/protein interactionsJournal of Molecular Graphics and Modelling2002376
16Fast empirical pKa prediction by Ewald summationJournal of Molecular Graphics and Modelling2006349
17LigScore: a novel scoring function for predicting binding affinitiesJournal of Molecular Graphics and Modelling2005345
18GPU-accelerated molecular modeling coming of ageJournal of Molecular Graphics and Modelling2010336
19Steered molecular dynamics investigations of protein functionJournal of Molecular Graphics and Modelling2001327
20A widely applicable set of descriptorsJournal of Molecular Graphics and Modelling2000313
21Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulationsJournal of Molecular Graphics and Modelling2004307
22Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: The myoglobin caseJournal of Molecular Graphics and Modelling2009298
23Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systemsJournal of Molecular Graphics and Modelling1998291
24Assessing the performance of OMEGA with respect to retrieving bioactive conformationsJournal of Molecular Graphics and Modelling2003281
25Improvements in the analysis of domain motions in proteins from conformational change: DynDom version 1.50Journal of Molecular Graphics and Modelling2002280
26The importance of the domain of applicability in QSAR modelingJournal of Molecular Graphics and Modelling2008256
27eHiTS: A new fast, exhaustive flexible ligand docking systemJournal of Molecular Graphics and Modelling2007222
28Statistical external validation and consensus modeling: A QSPR case study for Koc predictionJournal of Molecular Graphics and Modelling2007221
29Qmol: a program for molecular visualization on Windows-based PCsJournal of Molecular Graphics and Modelling2001208
30The connectivity index 25 years afterJournal of Molecular Graphics and Modelling2001198
31BINANA: A novel algorithm for ligand-binding characterizationJournal of Molecular Graphics and Modelling2011197
32POVME: An algorithm for measuring binding-pocket volumesJournal of Molecular Graphics and Modelling2011186
33Comparison of algorithms for dissimilarity-based compound selectionJournal of Molecular Graphics and Modelling1997174
34Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand–protein inverse docking approachJournal of Molecular Graphics and Modelling2001135
35Crystallographic autostereogramsJournal of Molecular Graphics and Modelling2001135
36Characterization and comparison of pore landscapes in crystalline porous materialsJournal of Molecular Graphics and Modelling2013130
37Quaternions in molecular modelingJournal of Molecular Graphics and Modelling2007129
38How do carbon nanotubes serve as carriers for gemcitabine transport in a drug delivery system?Journal of Molecular Graphics and Modelling2011125
39Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulationsJournal of Molecular Graphics and Modelling2019123
40The whey acidic protein family: a new signature motif and three-dimensional structure by comparative modelingJournal of Molecular Graphics and Modelling1999121
413D-MoRSE descriptors explainedJournal of Molecular Graphics and Modelling2014121
42COMPARE: a web accessible tool for investigating mechanisms of cell growth inhibitionJournal of Molecular Graphics and Modelling2002118
43Elastic models of conformational transitions in macromoleculesJournal of Molecular Graphics and Modelling2002117
44Molecular scaffold-based design and comparison of combinatorial libraries focused on the ATP-binding site of protein kinasesJournal of Molecular Graphics and Modelling1999113
45Identifying protein folding cores from the evolution of flexible regions during unfoldingJournal of Molecular Graphics and Modelling2002113
46Protein flexibility and dynamics using constraint theoryJournal of Molecular Graphics and Modelling2001109
47A possible model of benzimidazole binding to β-tubulin disclosed by invoking an inter-domain movementJournal of Molecular Graphics and Modelling2004106
48Vibrational analysis and formation mechanism of typical deep eutectic solvents: An experimental and theoretical studyJournal of Molecular Graphics and Modelling2016105
49Prediction of passive blood–brain partitioning: Straightforward and effective classification models based on in silico derived physicochemical descriptorsJournal of Molecular Graphics and Modelling2010104
50MANIP: an interactive tool for modelling RNAJournal of Molecular Graphics and Modelling1998103