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在“
SpringerLink电子期刊
”中,
命中:
53
条,耗时:小于0.01 秒
在所有数据库中总计命中:
1,367
条
1.
Docking-undocking combination applied to the
D3R
Grand Challenge 2015
作者:
Sergio Ruiz-Carmona
;
Xavier Barril
关键词:
D3R
;
Drug discovery data resource
;
Grand Challenge
;
Docking
;
Dynamic
;
Undocking
;
GC2015
;
Protein flexibility
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
2.
Large scale free energy calculations for blind predictions of protein–ligand binding: the
D3R
Grand Challenge 2015
作者:
Nanjie Deng
;
William F. Flynn
;
Junchao Xia…
关键词:
D3R
;
GC2015
;
Hsp90
;
Binding free energy
;
Docking
;
ROC
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
3.
A
D3R
prospective evaluation of machine learning for protein-ligand scoring
作者:
Jocelyn Sunseri
;
Matthew Ragoza…
关键词:
Protein
;
ligand scoring
;
Machine learning
;
Virtual screening
;
D3R
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
4.
DockBench
as docking selector tool: the lesson learned from
D3R
Grand Challenge 2015
作者:
Veronica Salmaso
;
Mattia Sturlese…
关键词:
DockBench
;
D3R
Grand Challenge 2015
;
Blind prediction
;
Molecular docking
;
Docking benchmark
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
5.
D3R
grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
作者:
Symon Gathiaka
;
Shuai Liu
;
Michael Chiu…
关键词:
D3R
;
Docking
;
Scoring
;
Free energy
;
Ligand
;
Protein
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
6.
Docking pose selection by interaction pattern graph similarity: application to the
D3R
grand challenge 2015
作者:
Inna Slynko
;
Franck Da Silva
;
Guillaume Bret…
关键词:
Docking
;
D3R
;
Drug discovery data resource
;
Grand challenge
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
7.
Binding-affinity predictions of HSP90 in the
D3R
Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
作者:
Majda Misini Ignjatović
;
Octav Caldararu…
关键词:
Ligand
;
binding affinity
;
Induced
;
fit docking
;
MM/GBSA
;
QM/MM
;
Big
;
QM
;
Free
;
energy perturbation
;
Continuum solvation
;
Bennett acceptance ratio
;
D3R
grand challenge
;
Blind
;
test competition
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
8.
Molecular docking performance evaluated on the
D3R
Grand Challenge 2015 drug-like ligand datasets
作者:
Edithe Selwa
;
Virginie Y. Martiny…
关键词:
Docking
;
Scoring function
;
Gold
;
Glide
;
Autodock
;
Heat Shock Protein 90
;
HSP90
;
Mitogen
;
Activated Protein Kinase Kinase Kinase Kinase 4
;
MAP4K4
;
D3R
Grand Challenge 2015
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
9.
Optimal strategies for virtual screening of induced-fit and flexible target in the 2015
D3R
Grand Challenge
作者:
Zhaofeng Ye
;
Matthew P. Baumgartner…
关键词:
Drug discovery
;
Virtual screening
;
D3R
;
Induced fit
;
Affinity ranking
;
Pose prediction
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
10.
Prospective evaluation of shape similarity based pose prediction method in
D3R
Grand Challenge 2015
作者:
Ashutosh Kumar
;
Kam Y. J. Zhang
关键词:
Shape similarity
;
Pose prediction
;
Molecular docking
;
Virtual screening
;
D3R
Grand Challenge 2015
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
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