Detalhe da pesquisa
1.
PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.
J Chem Inf Model
; 59(3): 1172-1181, 2019 03 25.
Artigo
Inglês
| MEDLINE | ID: mdl-30586501
2.
Martini 3 Force Field Parameters for Protein Lipidation Post-Translational Modifications.
J Chem Theory Comput
; 19(23): 8901-8918, 2023 Dec 12.
Artigo
Inglês
| MEDLINE | ID: mdl-38019969
3.
Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV.
Bioorg Med Chem Lett
; 22(15): 5150-6, 2012 Aug 01.
Artigo
Inglês
| MEDLINE | ID: mdl-22814212
4.
Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability.
J Phys Chem B
; 126(7): 1504-1519, 2022 02 24.
Artigo
Inglês
| MEDLINE | ID: mdl-35142524
5.
Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments.
J Chem Theory Comput
; 17(5): 3088-3102, 2021 May 11.
Artigo
Inglês
| MEDLINE | ID: mdl-33913726
6.
Use of Intramolecular 1,5-Sulfur-Oxygen and 1,5-Sulfur-Halogen Interactions in the Design of N-Methyl-5-aryl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine SMN2 Splicing Modulators.
J Med Chem
; 64(8): 4744-4761, 2021 04 22.
Artigo
Inglês
| MEDLINE | ID: mdl-33822618
7.
Evaluation of pKa estimation methods on 211 druglike compounds.
J Chem Inf Model
; 50(4): 565-71, 2010 Apr 26.
Artigo
Inglês
| MEDLINE | ID: mdl-20225863
8.
Evolution of Novartis' Small Molecule Screening Deck Design.
J Med Chem
; 63(23): 14425-14447, 2020 12 10.
Artigo
Inglês
| MEDLINE | ID: mdl-33140646
9.
Discovery of dual GyrB/ParE inhibitors active against Gram-negative bacteria.
Eur J Med Chem
; 157: 610-621, 2018 Sep 05.
Artigo
Inglês
| MEDLINE | ID: mdl-30125722
10.
Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem
; 13(3): 231-235, 2018 02 06.
Artigo
Inglês
| MEDLINE | ID: mdl-29266803
11.
A New-Class Antibacterial-Almost. Lessons in Drug Discovery and Development: A Critical Analysis of More than 50 Years of Effort toward ATPase Inhibitors of DNA Gyrase and Topoisomerase IV.
ACS Infect Dis
; 1(1): 4-41, 2015 Jan 09.
Artigo
Inglês
| MEDLINE | ID: mdl-27620144
12.
ESKAPEing the labyrinth of antibacterial discovery.
Nat Rev Drug Discov
; 14(8): 529-42, 2015 08.
Artigo
Inglês
| MEDLINE | ID: mdl-26139286
13.
Toward the rational design of carbapenem uptake in Pseudomonas aeruginosa.
Chem Biol
; 22(4): 535-547, 2015 Apr 23.
Artigo
Inglês
| MEDLINE | ID: mdl-25910245
14.
Optimization of pyrrolamide topoisomerase II inhibitors toward identification of an antibacterial clinical candidate (AZD5099).
J Med Chem
; 57(14): 6060-82, 2014 Jul 24.
Artigo
Inglês
| MEDLINE | ID: mdl-24959892
15.
Novel topoisomerase inhibitors: microbiological characterisation and in vivo efficacy of pyrimidines.
Int J Antimicrob Agents
; 41(4): 363-71, 2013 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-23305654
16.
Fragment-to-hit-to-lead discovery of a novel pyridylurea scaffold of ATP competitive dual targeting type II topoisomerase inhibiting antibacterial agents.
J Med Chem
; 56(21): 8712-35, 2013 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-24098982
17.
Antimicrobial Activity of Adenine-Based Inhibitors of NAD(+)-Dependent DNA Ligase.
ACS Med Chem Lett
; 3(8): 663-7, 2012 Aug 09.
Artigo
Inglês
| MEDLINE | ID: mdl-24900527
18.
Designing combinatorial libraries for efficient screening.
Methods Mol Biol
; 201: 307-23, 2002.
Artigo
Inglês
| MEDLINE | ID: mdl-12357936
19.
CAUTION: popular "benchmark" data sets do not distinguish the merits of 3D QSAR methods.
J Chem Inf Model
; 49(6): 1449-54, 2009 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-19438212
20.
SAMFA: simplifying molecular description for 3D-QSAR.
J Chem Inf Model
; 48(6): 1167-73, 2008 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-18503264