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Top Articles

#TitleJournalYearCitations
1OPM database and PPM web server: resources for positioning of proteins in membranesNucleic Acids Research20121,572
2Development of polyphosphate parameters for use with the AMBER force fieldJournal of Computational Chemistry2003604
3Lipid storage disorders block lysosomal trafficking by inhibiting a TRP channel and lysosomal calcium releaseNature Communications2012387
4Menin-MLL inhibitors reverse oncogenic activity of MLL fusion proteins in leukemiaNature Chemical Biology2012349
5Protein flexibility and drug design: how to hit a moving targetCurrent Opinion in Chemical Biology2002301
6Biosynthetic Pathway and Gene Cluster Analysis of Curacin A, an Antitubulin Natural Product from the Tropical Marine Cyanobacterium Lyngbya majusculaJournal of Natural Products2004286
7Design, Synthesis, and Antiviral Evaluations of 1-(Substituted benzyl)-2-substituted-5,6-dichlorobenzimidazoles as Nonnucleoside Analogues of 2,5,6-Trichloro-1-(β-d-ribofuranosyl)benzimidazoleJournal of Medicinal Chemistry1998257
8Binding MOAD (Mother Of All Databases)Proteins: Structure, Function and Bioinformatics2005236
9Protein disulfide isomerase: a promising target for cancer therapyDrug Discovery Today2014223
10Design of Triazole-Stapled BCL9 α-Helical Peptides to Target the β-Catenin/B-Cell CLL/lymphoma 9 (BCL9) Protein–Protein InteractionJournal of Medicinal Chemistry2012221
11Inhibition of Soluble Guanylate Cyclase by ODQBiochemistry2000208
12Synthesis of [18F]Arenes via the Copper-Mediated [18F]Fluorination of Boronic AcidsOrganic Letters2015199
13Identification and Characterization of Bacterial CutinaseJournal of Biological Chemistry2008195
14Design, Synthesis, and Antiviral Activity of Certain 2,5,6-Trihalo-1-(.beta.-D-ribofuranosyl)benzimidazolesJournal of Medicinal Chemistry1995185
15Detoxifying Escherichia coli for endotoxin-free production of recombinant proteinsMicrobial Cell Factories2015178
16D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictionsJournal of Computer-Aided Molecular Design2016178
17Metamorphic enzyme assembly in polyketide diversificationNature2009165
18Purification and Functional Reconstitution of Monomeric μ-Opioid ReceptorsJournal of Biological Chemistry2009159
19The Future of Aminoglycosides: The End or Renaissance?ChemBioChem2010157
20High-Affinity, Small-Molecule Peptidomimetic Inhibitors of MLL1/WDR5 Protein–Protein InteractionJournal of the American Chemical Society2013157
21Injectable controlled release depots for large moleculesJournal of Controlled Release2014157
22Rifamycins – Obstacles and opportunitiesTuberculosis2010155
23Merging the potential of microbial genetics with biological and chemical diversity: an even brighter future for marine natural product drug discoveryNatural Product Reports2004144
24SARS-CoV-2 drives JAK1/2-dependent local complement hyperactivationScience Immunology2021144
25Targeting transcriptional regulation of SARS-CoV-2 entry factorsACE2andTMPRSS2Proceedings of the National Academy of Sciences of the United States of America2021142
26Nanoscale synthesis and affinity rankingNature2018138
27Discovery of Highly Potent and Efficient PROTAC Degraders of Androgen Receptor (AR) by Employing Weak Binding Affinity VHL E3 Ligase LigandsJournal of Medicinal Chemistry2019138
28Inhibition of purine nucleoside phosphorylase by 8-aminoguanosine: selective toxicity for T lymphoblastsScience1981136
29New Insights into Fluoroquinolone Resistance in Mycobacterium tuberculosis: Functional Genetic Analysis of gyrA and gyrB MutationsPLoS ONE2012134
30Biosynthetic Analysis of the Petrobactin Siderophore Pathway from BacillusanthracisJournal of Bacteriology2007133
31Exploring Experimental Sources of Multiple Protein Conformations in Structure-Based Drug DesignJournal of the American Chemical Society2007133
32CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand ComplexesJournal of Chemical Information and Modeling2011133
33CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring FunctionsJournal of Chemical Information and Modeling2011133
34Anisotropic Solvent Model of the Lipid Bilayer. 2. Energetics of Insertion of Small Molecules, Peptides, and Proteins in MembranesJournal of Chemical Information and Modeling2011131
35Redefining the Requisite Lipopolysaccharide Structure in Escherichia coliACS Chemical Biology2006129
36Discovery of a Nanomolar Inhibitor of the Human Murine Double Minute 2 (MDM2)−p53 Interaction through an Integrated, Virtual Database Screening StrategyJournal of Medicinal Chemistry2006124
37CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric SeriesJournal of Chemical Information and Modeling2013124
38Morphological cell profiling of SARS-CoV-2 infection identifies drug repurposing candidates for COVID-19Proceedings of the National Academy of Sciences of the United States of America2021124
39Synthesis and Antiviral Activity of Novel Erythrofuranosyl Imidazo[1,2-a]pyridine C-Nucleosides Constructed via Palladium Coupling of Iodoimidazo[1,2-a]pyridines and DihydrofuranJournal of Medicinal Chemistry2003120
40Predicting pKaJournal of Chemical Information and Modeling2009120
41Protein Flexibility is an Important Component of Structure-Based Drug DiscoveryCurrent Pharmaceutical Design2002119
42Synthesis of 2,4-disubstituted thiazoles and selenazoles as potential antitumor and antifilarial agents. 1. Methyl 4-(isothiocyanatomethyl)thiazole-2-carbamates, -selenazole-2-carbamates, and related derivativesJournal of Medicinal Chemistry1993116
43Incorporating Protein Flexibility in Structure-Based Drug Discovery:  Using HIV-1 Protease as a Test CaseJournal of the American Chemical Society2004114
44Development of a Highly Selective c-Src Kinase InhibitorACS Chemical Biology2012113
45Pharmaceutical diversification via palladium oxidative addition complexesScience2019112
46Gaussian-Weighted RMSD Superposition of Proteins: A Structural Comparison for Flexible Proteins and Predicted Protein StructuresBiophysical Journal2006110
47Full Protein Flexibility Is Essential for Proper Hot-Spot MappingJournal of the American Chemical Society2011109
48Unusual regioversatility of acetyltransferase Eis, a cause of drug resistance in XDR-TBProceedings of the National Academy of Sciences of the United States of America2011108
49Protein flexibility in docking and surface mappingQuarterly Reviews of Biophysics2012108
50The role of hydrophobic interactions in positioning of peripheral proteins in membranesBMC Structural Biology2007107