Detalhe da pesquisa
1.
AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform.
J Chem Inf Model
; 64(1): 3-8, 2024 Jan 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38134123
2.
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
3.
From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design.
Angew Chem Int Ed Engl
; 55(23): 6789-92, 2016 06 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27111835
4.
Machine Learning Assisted Hit Prioritization for High Throughput Screening in Drug Discovery.
ACS Cent Sci
; 10(4): 823-832, 2024 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-38680560
5.
Practical guidelines for the use of gradient boosting for molecular property prediction.
J Cheminform
; 15(1): 73, 2023 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37641120
6.
Metabolism of (R)-Praziquantel versus the Activation of a Parasite Transient Receptor Potential Melastatin Ion Channel.
ChemMedChem
; 18(18): e202300140, 2023 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37272317
7.
Propensity of selecting mutant parasites for the antimalarial drug cabamiquine.
Nat Commun
; 14(1): 5205, 2023 08 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-37626093
8.
AI/ML combined with next-generation sequencing of VHH immune repertoires enables the rapid identification of de novo humanized and sequence-optimized single domain antibodies: a prospective case study.
Front Mol Biosci
; 10: 1249247, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37842638
9.
Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions.
J Cheminform
; 14(1): 80, 2022 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36357942
10.
Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design.
Adv Sci (Weinh)
; 8(16): e2100832, 2021 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34176236
11.
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
12.
Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (-)-Englerin A Mimetics.
ChemMedChem
; 15(7): 566-570, 2020 04 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-32162837
13.
Design of Natural-Product-Inspired Multitarget Ligands by Machine Learning.
ChemMedChem
; 14(12): 1129-1134, 2019 06 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30973672
14.
Discovery of Novel Molecular Frameworks of Farnesoidâ X Receptor Modulators by Ensemble Machine Learning.
ChemistryOpen
; 8(1): 3, 2019 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-30622876
15.
Discovery of Novel Molecular Frameworks of Farnesoidâ X Receptor Modulators by Ensemble Machine Learning.
ChemistryOpen
; 8(1): 7-14, 2019 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-30622878
16.
De Novo Design of Bioactive Small Molecules by Artificial Intelligence.
Mol Inform
; 37(1-2)2018 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29319225
17.
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design.
Medchemcomm
; 9(8): 1289-1292, 2018 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30151082
18.
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.
J Med Chem
; 61(12): 5442-5447, 2018 06 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29901398
19.
Author Correction: Propensity of selecting mutant parasites for the antimalarial drug cabamiquine.
Nat Commun
; 14(1): 5447, 2023 Sep 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37673924
20.
Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening.
Mol Inform
; 36(1-2)2017 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27650559