Volume 30, Issue 9

Search all Journal of Computer-Aided Molecular Design articles

September 2016

Special Issue: Drug Design Data Resource Grand Challenge 2015

Issue Editor:

W. Patrick Walters

Filter by

Volume:

Sort by

Date published:

New to old Old to new

14 articles in this issue

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
Symon Gathiaka
Shuai Liu
Michael K. Gilson
OriginalPaper 30 September 2016 Pages: 651 - 668
Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015
Inna Slynko
Franck Da Silva
Didier Rognan
OriginalPaper 01 August 2016 Pages: 669 - 683
Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015
Ashutosh Kumar
Kam Y. J. Zhang
OriginalPaper 02 August 2016 Pages: 685 - 693
Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge
Zhaofeng Ye
Matthew P. Baumgartner
Carlos J. Camacho
OriginalPaper 29 August 2016 Pages: 695 - 706
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Majda Misini Ignjatović
Octav Caldararu
Ulf Ryde
OriginalPaper Open access 26 August 2016 Pages: 707 - 730
Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015
Diogo Santos-Martins
OriginalPaper 22 August 2016 Pages: 731 - 742
Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015
Nanjie Deng
William F. Flynn
Ronald M. Levy
OriginalPaper 25 August 2016 Pages: 743 - 751
Yada: a novel tool for molecular docking calculations
S. Piotto
L. Di Biasi
S. Concilio
OriginalPaper 26 August 2016 Pages: 753 - 759
A D3R prospective evaluation of machine learning for protein-ligand scoring
Jocelyn Sunseri
Matthew Ragoza
David Ryan Koes
OriginalPaper 03 September 2016 Pages: 761 - 771
DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015
Veronica Salmaso
Mattia Sturlese
Stefano Moro
OriginalPaper 16 September 2016 Pages: 773 - 789
Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation
Sergei Grudinin
Maria Kadukova
Frédéric Cazals
OriginalPaper 07 October 2016 Pages: 791 - 804
Docking-undocking combination applied to the D3R Grand Challenge 2015
Sergio Ruiz-Carmona
Xavier Barril
OriginalPaper 05 October 2016 Pages: 805 - 815
Improved pose and affinity predictions using different protocols tailored on the basis of data availability
Philip Prathipati
Chioko Nagao
Kenji Mizuguchi
OriginalPaper 06 October 2016 Pages: 817 - 828
Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets
Edithe Selwa
Virginie Y. Martiny
Bogdan I. Iorga
OriginalPaper 03 October 2016 Pages: 829 - 839

Volume 30, Issue 9

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

Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015

Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015

Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015

Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015

Yada: a novel tool for molecular docking calculations

A D3R prospective evaluation of machine learning for protein-ligand scoring

DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015

Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation

Docking-undocking combination applied to the D3R Grand Challenge 2015

Improved pose and affinity predictions using different protocols tailored on the basis of data availability

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets

Navigation