Citation Impact
Citing Papers
Characterizing and explaining the impact of disease-associated mutations in proteins without known structures or structural homologs
2022 StandoutNobel
Let’s not forget tautomers
2009
Computational ligand-based rational design: role of conformational sampling and force fields in model development
2011
A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
2014 StandoutNobel
Identification of natural inhibitors of Entamoeba histolytica cysteine synthase from microbial secondary metabolites
2015 StandoutNobel
Open Babel: An open chemical toolbox
2011 Standout
Selection of protein conformations for structure-based polypharmacology studies
2018
Isozyme-Specific Ligands for O-acetylserine sulfhydrylase, a Novel Antibiotic Target
2013
Methods for Molecular Modelling of Protein Complexes
2021
Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
2010
In silico methods to address polypharmacology: current status, applications and future perspectives
2015
PubChem chemical structure standardization
2018
Discovery and resupply of pharmacologically active plant-derived natural products: A review
2015 Standout
Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields
2010
Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery
2011 Standout
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
2006
Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery
2010
Novel Approach to Structure-Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques
2008
Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results
2009
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Outstanding challenges in protein–ligand docking and structure‐based virtual screening
2011
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins
2015
Cloud Infrastructures forIn SilicoDrug Discovery: Economic and Practical Aspects
2013
Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
2012 Standout
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
2012 Standout
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
ZINC: A Free Tool to Discover Chemistry for Biology
2012 Standout
QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability
2012
Extended-Connectivity Fingerprints
2010 Standout
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
PubChem 2023 update
2022 Standout
Structure-based discovery of β 2 -adrenergic receptor ligands
2009 StandoutNobel
PubChem 2019 update: improved access to chemical data
2018 Standout
A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
2011
Computational polypharmacology: a new paradigm for drug discovery
2017
Metal–Organic Frameworks in Biomedicine
2011 Standout
A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity
2011
Combination of ligand- and structure-based methods in virtual screening
2013
CASTp 3.0: computed atlas of surface topography of proteins
2018 Standout
Works of Simon Cross being referenced
Molecular fields in drug discovery: getting old or reaching maturity?
2009
FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
2010
GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation
2012
Improved FlexX Docking Using FlexS-Determined Base Fragment Placement
2005
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
2009
GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods
2012
BioGPS: Navigating biological space to predict polypharmacology, off-targeting, and selectivity
2015
Grid-derived structure-based 3D pharmacophores and their performance compared to docking
2010