Detalhe da pesquisa
1.
Enhancing reaction-based de novo design using a multi-label reaction class recommender.
J Comput Aided Mol Des
; 34(7): 783-803, 2020 07.
Artigo
Inglês
| MEDLINE | ID: mdl-32112286
2.
Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature.
J Chem Inf Model
; 59(10): 4167-4187, 2019 10 28.
Artigo
Inglês
| MEDLINE | ID: mdl-31529948
3.
Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations.
J Am Chem Soc
; 139(2): 946-957, 2017 01 18.
Artigo
Inglês
| MEDLINE | ID: mdl-28009512
4.
Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.
J Chem Inf Model
; 57(9): 2203-2221, 2017 09 25.
Artigo
Inglês
| MEDLINE | ID: mdl-28786670
5.
Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.
Adv Exp Med Biol
; 922: 161-181, 2016.
Artigo
Inglês
| MEDLINE | ID: mdl-27553242
6.
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors.
Mol Inform
; 43(4): e202300183, 2024 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-38258328
7.
Design of the Global Health chemical diversity library v2 for screening against infectious diseases.
PLoS Negl Trop Dis
; 17(12): e0011799, 2023 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-38150490
8.
Fighting COVID-19 with Artificial Intelligence.
Methods Mol Biol
; 2390: 103-112, 2022.
Artigo
Inglês
| MEDLINE | ID: mdl-34731465
9.
RENATE: A Pseudo-retrosynthetic Tool for Synthetically Accessible de novo Design.
Mol Inform
; 41(4): e2100207, 2022 04.
Artigo
Inglês
| MEDLINE | ID: mdl-34750989
10.
Therapeutic Potential of Targeting Plasminogen Activator Inhibitor-1 in COVID-19.
Trends Pharmacol Sci
; 42(6): 431-433, 2021 06.
Artigo
Inglês
| MEDLINE | ID: mdl-33867130
11.
Small-molecule modulators of serine protease inhibitor proteins (serpins).
Drug Discov Today
; 26(2): 442-454, 2021 02.
Artigo
Inglês
| MEDLINE | ID: mdl-33259801
12.
Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method.
J Chem Theory Comput
; 16(4): 2814-2824, 2020 Apr 14.
Artigo
Inglês
| MEDLINE | ID: mdl-32096994
13.
Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo.
Commun Chem
; 12018 Apr 05.
Artigo
Inglês
| MEDLINE | ID: mdl-29863194
14.
Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat.
ACS Chem Biol
; 12(6): 1593-1602, 2017 06 16.
Artigo
Inglês
| MEDLINE | ID: mdl-28414209
15.
Guiding lead optimization with GPCR structure modeling and molecular dynamics.
Curr Opin Pharmacol
; 30: 14-21, 2016 10.
Artigo
Inglês
| MEDLINE | ID: mdl-27419904
16.
Accurate calculation of the absolute free energy of binding for drug molecules.
Chem Sci
; 7(1): 207-218, 2016 Jan 14.
Artigo
Inglês
| MEDLINE | ID: mdl-26798447
17.
Comparing global and local likelihood score thresholds in multiclass laplacian-modified Naive Bayes protein target prediction.
Comb Chem High Throughput Screen
; 18(3): 323-30, 2015.
Artigo
Inglês
| MEDLINE | ID: mdl-25747441
18.
Connecting gene expression data from connectivity map and in silico target predictions for small molecule mechanism-of-action analysis.
Mol Biosyst
; 11(1): 86-96, 2015 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-25254964
19.
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts.
Future Med Chem
; 6(18): 2029-56, 2014.
Artigo
Inglês
| MEDLINE | ID: mdl-25531967
20.
Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts.
Mol Inform
; 32(11-12): 1009-24, 2013 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-27481146