Detalhe da pesquisa
1.
Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency.
Brief Bioinform
; 25(1)2023 11 22.
Artigo
Inglês
| MEDLINE | ID: mdl-38171930
2.
Comprehensive assessment of deep generative architectures for de novo drug design.
Brief Bioinform
; 23(1)2022 01 17.
Artigo
Inglês
| MEDLINE | ID: mdl-34929743
3.
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
Inglês
| MEDLINE | ID: mdl-35062020
4.
Knowledge-based BERT: a method to extract molecular features like computational chemists.
Brief Bioinform
; 23(3)2022 05 13.
Artigo
Inglês
| MEDLINE | ID: mdl-35438145
5.
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space.
J Chem Inf Model
; 64(4): 1213-1228, 2024 Feb 26.
Artigo
Inglês
| MEDLINE | ID: mdl-38302422
6.
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
Inglês
| MEDLINE | ID: mdl-38501198
7.
Multi-objective genetic algorithm for synchrotron radiation beamline optimization.
J Synchrotron Radiat
; 30(Pt 1): 51-56, 2023 Jan 01.
Artigo
Inglês
| MEDLINE | ID: mdl-36601925
8.
DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
Brief Bioinform
; 22(3)2021 05 20.
Artigo
Inglês
| MEDLINE | ID: mdl-34020543
9.
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules.
J Chem Inf Model
; 63(20): 6169-6176, 2023 10 23.
Artigo
Inglês
| MEDLINE | ID: mdl-37820365
10.
Molecular Generation with Reduced Labeling through Constraint Architecture.
J Chem Inf Model
; 63(11): 3319-3327, 2023 06 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37184885
11.
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
Inglês
| MEDLINE | ID: mdl-34009308
12.
Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism.
J Chem Inf Model
; 62(12): 2973-2986, 2022 06 27.
Artigo
Inglês
| MEDLINE | ID: mdl-35675668
13.
Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning.
Bioinformatics
; 36(18): 4721-4728, 2020 09 15.
Artigo
Inglês
| MEDLINE | ID: mdl-32525553
14.
Halogen-Bonded Organic Framework (XOF) Based on Iodonium-Bridged Nâ â â I+ â â â N Interactions: A Type of Diphase Periodic Organic Network.
Angew Chem Int Ed Engl
; 60(27): 14831-14835, 2021 Jun 25.
Artigo
Inglês
| MEDLINE | ID: mdl-33872474
15.
Nanoreactor based on single-atom nanoenzymes promotes ferroptosis for cancer immunotherapy.
Biomater Adv
; 157: 213758, 2024 Feb.
Artigo
Inglês
| MEDLINE | ID: mdl-38199000
16.
Insights into the Electrochemical Production of Hydrogen Peroxide over Single-Atom Co-N-C Catalysts with the Introduction of Carbon Vacancy Defect near the Co-N4 Site.
J Phys Chem Lett
; 14(15): 3658-3668, 2023 Apr 20.
Artigo
Inglês
| MEDLINE | ID: mdl-37029931
17.
Combining multi-objective genetic algorithm and neural network dynamically for the complex optimization problems in physics.
Sci Rep
; 13(1): 880, 2023 01 17.
Artigo
Inglês
| MEDLINE | ID: mdl-36650211
18.
SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation.
Chem Sci
; 14(6): 1557-1568, 2023 Feb 08.
Artigo
Inglês
| MEDLINE | ID: mdl-36794194
19.
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking.
Nat Commun
; 14(1): 2585, 2023 05 04.
Artigo
Inglês
| MEDLINE | ID: mdl-37142585
20.
FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization.
J Med Chem
; 66(15): 10808-10823, 2023 08 10.
Artigo
Inglês
| MEDLINE | ID: mdl-37471134