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.
PREFER: A New Predictive Modeling Framework for Molecular Discovery.
J Chem Inf Model
; 63(15): 4497-4504, 2023 08 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37487018
3.
25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution.
J Chem Inf Model
; 62(23): 6002-6021, 2022 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36351293
4.
Automated Identification of Chemical Series: Classifying like a Medicinal Chemist.
J Chem Inf Model
; 60(6): 2888-2902, 2020 06 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32374165
5.
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach.
J Chem Inf Model
; 57(8): 1816-1831, 2017 08 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28715190
6.
ChEMBLSpace--a graphical explorer of the chemogenomic space covered by the ChEMBL database.
Bioinformatics
; 29(4): 523-4, 2013 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23257198
7.
Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing.
J Chem Inf Model
; 53(11): 2829-36, 2013 Nov 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-24171408
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.
Large-scale learning of structure-activity relationships using a linear support vector machine and problem-specific metrics.
J Chem Inf Model
; 51(2): 203-13, 2011 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21207929
10.
Evolution of Novartis' Small Molecule Screening Deck Design.
J Med Chem
; 63(23): 14425-14447, 2020 12 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33140646
11.
Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity.
ChemMedChem
; 13(13): 1315-1324, 2018 07 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29749719
12.
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints.
J Cheminform
; 3(1): 3, 2011 Jan 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-21219648
13.
Estimation of the applicability domain of kernel-based machine learning models for virtual screening.
J Cheminform
; 2(1): 2, 2010 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-20222949
14.
Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches.
Mol Inform
; 29(5): 441-55, 2010 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-27463199
15.
Atomic local neighborhood flexibility incorporation into a structured similarity measure for QSAR.
J Chem Inf Model
; 49(3): 549-60, 2009 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-19434895
16.
Optimal assignment methods for ligand-based virtual screening.
J Cheminform
; 1: 14, 2009 Aug 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-20150995
17.
Boltzmann-Enhanced Flexible Atom-Pair Kernel with Dynamic Dimension Reduction.
Mol Inform
; 30(4): 307-15, 2011 Apr 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-27466948
18.
A Free-Wilson-like Approach to Analyze QSAR Models Based on Graph Decomposition Kernels.
Mol Inform
; 29(6-7): 491-7, 2010 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-27463327