Docking and scoring with ICM: the benchmarking results and strategies for improvement

In Search of Allosteric Modulators of α7-nAChR by Solvent Density Guided Virtual Screening

(2012) Raja Dey et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Triazole-linked reduced amide isosteres: An approach for the fragment-based drug discovery of anti-Alzheimer’s BACE1 inhibitors

(2011) Christopher J. Monceaux et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

FRED Pose Prediction and Virtual Screening Accuracy

(2011) Mark McGann   Journal of Chemical Information and Modeling

Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment

(2011) Irina Kufareva et al.   STRUCTURE

SimiCon: a web tool for protein-ligand model comparison through calculation of equivalent atomic contacts

(2010) M. Rueda et al.   BIOINFORMATICS

Chromene-3-carboxamide derivatives discovered from virtual screening as potent inhibitors of the tumour maker, AKR1B10

(2010) Satoshi Endo et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

(2010) Osamu Takahashi et al.   CHEMICAL REVIEWS

Virtual Ligand Screening of the p300/CBP Histone Acetyltransferase: Identification of a Selective Small Molecule Inhibitor

(2010) Erin M. Bowers et al.   CHEMISTRY & BIOLOGY

Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery

(2010) Francesca Milletti et al.   Journal of Chemical Information and Modeling

Ligand-guided optimization of CXCR4 homology models for virtual screening using a multiple chemotype approach

(2010) Marco A. C. Neves et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

(2010) So-Jung Park et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

pKa based protonation states and microspecies for protein–ligand docking

(2010) Tim ten Brink et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

ThePthaladyns: GTP Competitive Inhibitors of Dynamin I and II GTPase Derived from Virtual Screening

(2010) Luke R. Odell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Discovery of Novel Chemotypes for Adenosine A2AReceptor Antagonists

(2010) Vsevolod Katritch et al.   JOURNAL OF MEDICINAL CHEMISTRY

n→π* interactions in proteins

(2010) Gail J Bartlett et al.   Nature Chemical Biology

The RCSB Protein Data Bank: redesigned web site and web services

(2010) P. W. Rose et al.   NUCLEIC ACIDS RESEARCH

In Silico Screening for PTPN22 Inhibitors: Active Hits from an Inactive Phosphatase Conformation

(2009) Shuangding Wu et al.   ChemMedChem

Molecular Recognition and Drug-Lead Identification: What Can Molecular Simulations Tell Us?

(2009) G. Morra et al.   CURRENT MEDICINAL CHEMISTRY

Structure-Based Drug Design Strategies in Medicinal Chemistry

(2009) Adriano Andricopulo et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

A Novel Small-Molecule Inhibitor of the Avian Influenza H5N1 Virus Determined through Computational Screening against the Neuraminidase

(2009) Jianghong An et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand−Protein Docking with Water Molecules

(2008) Benjamin C. Roberts et al.   Journal of Chemical Information and Modeling

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

(2008) Andrew C. Good et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Type-II Kinase Inhibitor Docking, Screening, and Profiling Using Modified Structures of Active Kinase States

(2008) Irina Kufareva et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening

(2008) Claudio N. Cavasotto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Potent Thermolysin Inhibitors Using Structure Based Virtual Screening and Binding Assays

(2008) Mahmud Tareq Hassan Khan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking

(2008) Giovanni Bottegoni et al.   JOURNAL OF MEDICINAL CHEMISTRY

RosettaLigand Docking with Full Ligand and Receptor Flexibility

(2008) Ian W. Davis et al.   JOURNAL OF MOLECULAR BIOLOGY

Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

(2007) N Moitessier et al.   BRITISH JOURNAL OF PHARMACOLOGY