Detalhe da pesquisa
1.
Knowledge-based BERT: a method to extract molecular features like computational chemists.
Brief Bioinform
; 23(3)2022 05 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-35438145
2.
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Brief Bioinform
; 23(2)2022 03 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-35062020
3.
Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence.
J Chem Inf Model
; 64(8): 3222-3236, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38498003
4.
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes.
J Chem Inf Model
; 64(6): 2112-2124, 2024 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38483249
5.
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes.
Phys Chem Chem Phys
; 26(13): 10323-10335, 2024 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38501198
6.
Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method.
Brief Bioinform
; 22(5)2021 09 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-33866354
7.
Identification of active molecules against Mycobacterium tuberculosis through machine learning.
Brief Bioinform
; 22(5)2021 09 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-33822874
8.
Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets.
Brief Bioinform
; 22(4)2021 07 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-33313673
9.
Landslide Monitoring along the Dadu River in Sichuan Based on Sentinel-1 Multi-Temporal InSAR.
Sensors (Basel)
; 23(7)2023 Mar 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37050447
10.
DeepChargePredictor: a web server for predicting QM-based atomic charges via state-of-the-art machine-learning algorithms.
Bioinformatics
; 37(22): 4255-4257, 2021 11 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34009308
11.
Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening.
Acta Pharmacol Sin
; 43(6): 1605-1615, 2022 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-34667293
12.
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.
J Chem Inf Model
; 61(6): 2844-2856, 2021 06 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34014672
13.
SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation.
Chem Sci
; 14(6): 1557-1568, 2023 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36794194
14.
TB-IECS: an accurate machine learning-based scoring function for virtual screening.
J Cheminform
; 15(1): 63, 2023 Jul 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-37403155
15.
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking.
Nat Commun
; 14(1): 2585, 2023 05 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-37142585
16.
MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions.
Chem Sci
; 14(8): 2054-2069, 2023 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36845922
17.
How Good Are Current Docking Programs at Nucleic Acid-Ligand Docking? A Comprehensive Evaluation.
J Chem Theory Comput
; 19(16): 5633-5647, 2023 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37480347
18.
A flexible data-free framework for structure-based de novo drug design with reinforcement learning.
Chem Sci
; 14(43): 12166-12181, 2023 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37969589
19.
Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center.
Research (Wash D C)
; 6: 0231, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37849643
20.
Learning on topological surface and geometric structure for 3D molecular generation.
Nat Comput Sci
; 3(10): 849-859, 2023 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-38177756