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.
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions.
J Chem Inf Model
; 61(3): 1444-1456, 2021 03 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-33661004
3.
Don't Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models.
Molecules
; 26(22)2021 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34834051
4.
Application of Bioactivity Profile-Based Fingerprints for Building Machine Learning Models.
J Chem Inf Model
; 59(3): 962-972, 2019 03 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-30408959
5.
Exploration and Comparison of the Geometrical and Physicochemical Properties of an αC Allosteric Pocket in the Structural Kinome.
J Chem Inf Model
; 58(5): 1094-1103, 2018 05 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-29697977
6.
Structural Searching of Biosynthetic Enzymes to Predict Protein Targets of Natural Products.
Planta Med
; 84(5): 304-310, 2018 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-29100267
7.
Similarity between Flavonoid Biosynthetic Enzymes and Flavonoid Protein Targets Captured by Three-Dimensional Computing Approach.
Planta Med
; 81(6): 467-73, 2015 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-25719942
8.
Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET Models.
J Med Chem
; 66(20): 14047-14060, 2023 10 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37815201
9.
Structural insights into the molecular basis of the ligand promiscuity.
J Chem Inf Model
; 52(9): 2410-21, 2012 Sep 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-22920885
10.
Splitting chemical structure data sets for federated privacy-preserving machine learning.
J Cheminform
; 13(1): 96, 2021 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34876230
11.
Industry-scale application and evaluation of deep learning for drug target prediction.
J Cheminform
; 12(1): 26, 2020 Apr 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-33430964
12.
Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability.
J Cheminform
; 11(1): 54, 2019 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-31396716
13.
Identification of Compounds That Interfere with High-Throughput Screening Assay Technologies.
ChemMedChem
; 14(20): 1795-1802, 2019 10 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31479198
14.
On the Integration of In Silico Drug Design Methods for Drug Repurposing.
Front Pharmacol
; 8: 298, 2017.
Artigo
em Inglês
| MEDLINE | ID: mdl-28588497
15.
Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?
Future Med Chem
; 8(15): 1871-1885, 2016 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-27629811