Detalhe da pesquisa
1.
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
J Chem Inf Model
; 64(7): 2331-2344, 2024 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37642660
2.
KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome.
J Chem Inf Model
; 62(10): 2600-2616, 2022 05 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35536589
3.
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects.
J Chem Inf Model
; 60(11): 5457-5474, 2020 11 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32813975
4.
Relative binding affinity prediction of farnesoid X receptor in the D3R Grand Challenge 2 using FEP.
J Comput Aided Mol Des
; 32(1): 265-272, 2018 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28900792
5.
KinMap: a web-based tool for interactive navigation through human kinome data.
BMC Bioinformatics
; 18(1): 16, 2017 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28056780
6.
Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization.
J Chem Inf Model
; 57(12): 3079-3085, 2017 12 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29131617
7.
Identification and Visualization of Kinase-Specific Subpockets.
J Chem Inf Model
; 56(2): 335-46, 2016 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-26735903
8.
Pocketome of human kinases: prioritizing the ATP binding sites of (yet) untapped protein kinases for drug discovery.
J Chem Inf Model
; 55(3): 538-49, 2015 Mar 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-25557645
9.
Predicting enzymatic function from global binding site descriptors.
Proteins
; 81(3): 479-89, 2013 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-23150100
10.
DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment.
Bioinformatics
; 28(15): 2074-5, 2012 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-22628523
11.
TRAPP: a tool for analysis of transient binding pockets in proteins.
J Chem Inf Model
; 53(5): 1235-52, 2013 May 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-23621586
12.
Protein pocket and ligand shape comparison and its application in virtual screening.
J Comput Aided Mol Des
; 27(6): 511-24, 2013 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-23807262
13.
SUMO: In Silico Sequence Assessment Using Multiple Optimization Parameters.
Methods Mol Biol
; 2681: 383-398, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37405660
14.
Combining global and local measures for structure-based druggability predictions.
J Chem Inf Model
; 52(2): 360-72, 2012 Feb 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-22148551
15.
Pharmacophore alignment search tool: influence of the third dimension on text-based similarity searching.
J Comput Chem
; 32(8): 1618-34, 2011 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-21328404
16.
A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins.
J Chem Inf Model
; 51(7): 1604-22, 2011 Jul 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-21639141
17.
Identifying biophysical assays and in silico properties that enrich for slow clearance in clinical-stage therapeutic antibodies.
MAbs
; 13(1): 1932230, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-34116620
18.
Short linear motif candidates in the cell entry system used by SARS-CoV-2 and their potential therapeutic implications.
Sci Signal
; 14(665)2021 01 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33436497
19.
Mechanism of praziquantel action at a parasitic flatworm ion channel.
Sci Transl Med
; 13(625): eabj5832, 2021 12 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-34936384
20.
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching.
J Comput Chem
; 31(15): 2810-26, 2010 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-20839306