Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor

Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015

(2017) Xianjin Xu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

(2016) Symon Gathiaka et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Iterative Knowledge-Based Scoring Functions Derived from Rigid and Flexible Decoy Structures: Evaluation with the 2013 and 2014 CSAR Benchmarks

(2015) Chengfei Yan et al.   Journal of Chemical Information and Modeling

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

Loss of FXR Protects against Diet-Induced Obesity and Accelerates Liver Carcinogenesis inob/obMice

(2012) Yanqiao Zhang et al.   MOLECULAR ENDOCRINOLOGY

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening

(2011) Xiaofeng Liu et al.   Journal of Chemical Information and Modeling

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 2. Prospective Case Study in the Discovery of Diverse p90 Ribosomal S6 Protein Kinase 2 Inhibitors To Suppress Cell Migration

(2011) Weiqiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Comparative Assessment of Scoring Functions on a Diverse Test Set

(2009) Tiejun Cheng et al.   Journal of Chemical Information and Modeling