Detalhe da pesquisa
1.
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare.
J Chem Inf Model
; 62(7): 1644-1653, 2022 04 11.
Artigo
Inglês
| MEDLINE | ID: mdl-35318851
2.
ProteinsPlus: interactive analysis of protein-ligand binding interfaces.
Nucleic Acids Res
; 48(W1): W48-W53, 2020 07 02.
Artigo
Inglês
| MEDLINE | ID: mdl-32297936
3.
StructureProfiler: an all-in-one tool for 3D protein structure profiling.
Bioinformatics
; 35(5): 874-876, 2019 03 01.
Artigo
Inglês
| MEDLINE | ID: mdl-30124779
4.
A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses.
J Chem Inf Model
; 60(12): 6502-6522, 2020 12 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33258376
5.
Conformator: A Novel Method for the Generation of Conformer Ensembles.
J Chem Inf Model
; 59(2): 731-742, 2019 02 25.
Artigo
Inglês
| MEDLINE | ID: mdl-30747530
6.
ProteinsPlus: a web portal for structure analysis of macromolecules.
Nucleic Acids Res
; 45(W1): W337-W343, 2017 07 03.
Artigo
Inglês
| MEDLINE | ID: mdl-28472372
7.
Prediction of protein mutation effects based on dehydration and hydrogen bonding - A large-scale study.
Proteins
; 85(8): 1550-1566, 2017 Aug.
Artigo
Inglês
| MEDLINE | ID: mdl-28486771
8.
Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures.
J Chem Inf Model
; 57(10): 2437-2447, 2017 10 23.
Artigo
Inglês
| MEDLINE | ID: mdl-28981269
9.
High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators.
J Chem Inf Model
; 57(3): 529-539, 2017 03 27.
Artigo
Inglês
| MEDLINE | ID: mdl-28206754
10.
Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules.
J Chem Inf Model
; 56(1): 1-5, 2016 Jan 25.
Artigo
Inglês
| MEDLINE | ID: mdl-26679290
11.
Large-Scale Analysis of Hydrogen Bond Interaction Patterns in Protein-Ligand Interfaces.
J Med Chem
; 60(10): 4245-4257, 2017 05 25.
Artigo
Inglês
| MEDLINE | ID: mdl-28497966
12.
From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library.
J Biotechnol
; 261: 207-214, 2017 Nov 10.
Artigo
Inglês
| MEDLINE | ID: mdl-28610996