Detecting the native ligand orientation by interfacial rigidity: SiteInterlock

DOCK 6: Impact of new features and current docking performance

(2015) William J. Allen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

(2013) John D. Chodera et al.   Annual Review of Biophysics

Computational design of ligand-binding proteins with high affinity and selectivity

(2013) Christine E. Tinberg et al.   NATURE

Essential considerations for using protein–ligand structures in drug discovery

(2012) Gregory L. Warren et al.   DRUG DISCOVERY TODAY

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

(2012) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Putting the Pieces Together: Integrative Modeling Platform Software for Structure Determination of Macromolecular Assemblies

(2012) Daniel Russel et al.   PLOS BIOLOGY

DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes

(2011) Gerd Neudert et al.   Journal of Chemical Information and Modeling

Statistical Potential for Modeling and Ranking of Protein–Ligand Interactions

(2011) Hao Fan et al.   Journal of Chemical Information and Modeling

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Protein structure homology modeling using SWISS-MODEL workspace

(2009) Lorenza Bordoli et al.   Nature Protocols

The mechanism of aconitase: 1.8 Å resolution crystal structure of the S642A:citrate complex

(2009) S. J. Lloyd et al.   PROTEIN SCIENCE