相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Solubility Challenge Revisited after Ten Years, with Multilab Shake-Flask Data, Using Tight (SD ∼ 0.17 log) and Loose (SD ∼ 0.62 log) Test Sets
Antonio Llinas et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings
Zied Gaieb et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2019)
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies
Zied Gaieb et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)
Critical assessment of methods of protein structure prediction (CASP)Round XII
John Moult et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2018)
Overview of the SAMPL6 host-guest binding affinity prediction challenge
Andrea Rizzi et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2018)
Overview of the SAMPL5 host-guest challenge: Are we doing better?
Jian Yin et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2017)
CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge
Richard D. Smith et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain
Disha Patel et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2016)
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge
Caitlin C. Bannan et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions
Symon Gathiaka et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
Computational protein-ligand docking and virtual drug screening with the AutoDock suite
Stefano Forli et al.
NATURE PROTOCOLS (2016)
Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment
Marc F. Lensink et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2016)
Highly Sensitive Near-Infrared Fluorophores for in Vivo Detection of Amyloid-β Plaques in Alzheimer's Disease
Hualong Fu et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Oxicams Bind in a Novel Mode to the Cyclooxygenase Active Site via a Two-water-mediated H-bonding Network
Shu Xu et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2014)
Principal component analysis of molecular dynamics: On the use of Cartesian vs. internal coordinates
Florian Sittel et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Yechun Xu et al.
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY (2012)
A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated Ligand Docking
Stefano Forli et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Software News and Updates MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations
Naveen Michaud-Agrawal et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Lennard-Jones potential and dummy atom settings to overcome the AUTODOCK limitation in treating flexible ring systems
Stefano Forli et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
A semiempirical free energy force field with charge-based desolvation
Ruth Huey et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)