Detalhe da pesquisa
1.
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks.
J Chem Inf Model
; 2024 Jun 07.
Artigo
Inglês
| MEDLINE | ID: mdl-38847393
2.
BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening.
J Chem Inf Model
; 64(7): 2488-2495, 2024 Apr 08.
Artigo
Inglês
| MEDLINE | ID: mdl-38113513
3.
Interpreting forces as deep learning gradients improves quality of predicted protein structures.
Biophys J
; 2023 Dec 15.
Artigo
Inglês
| MEDLINE | ID: mdl-38104241
4.
Conformer Generation for Structure-Based Drug Design: How Many and How Good?
J Chem Inf Model
; 63(21): 6598-6607, 2023 11 13.
Artigo
Inglês
| MEDLINE | ID: mdl-37903507
5.
Open-ComBind: harnessing unlabeled data for improved binding pose prediction.
J Comput Aided Mol Des
; 38(1): 3, 2023 Dec 08.
Artigo
Inglês
| MEDLINE | ID: mdl-38062207
6.
Improving ΔΔG Predictions with a Multitask Convolutional Siamese Network.
J Chem Inf Model
; 62(8): 1819-1829, 2022 04 25.
Artigo
Inglês
| MEDLINE | ID: mdl-35380443
7.
SidechainNet: An all-atom protein structure dataset for machine learning.
Proteins
; 89(11): 1489-1496, 2021 11.
Artigo
Inglês
| MEDLINE | ID: mdl-34213059
8.
Virtual Screening with Gnina 1.0.
Molecules
; 26(23)2021 Dec 04.
Artigo
Inglês
| MEDLINE | ID: mdl-34885952
9.
The 3Dmol.js learning environment: a classroom response system for 3D chemical structures.
J Chem Educ
; 97(10): 3872-3876, 2020 Oct 13.
Artigo
Inglês
| MEDLINE | ID: mdl-36035779
10.
Convolutional neural network scoring and minimization in the D3R 2017 community challenge.
J Comput Aided Mol Des
; 33(1): 19-34, 2019 01.
Artigo
Inglês
| MEDLINE | ID: mdl-29992528
11.
Pharmit: interactive exploration of chemical space.
Nucleic Acids Res
; 44(W1): W442-8, 2016 07 08.
Artigo
Inglês
| MEDLINE | ID: mdl-27095195
12.
Protein-Ligand Scoring with Convolutional Neural Networks.
J Chem Inf Model
; 57(4): 942-957, 2017 04 24.
Artigo
Inglês
| MEDLINE | ID: mdl-28368587
13.
A D3R prospective evaluation of machine learning for protein-ligand scoring.
J Comput Aided Mol Des
; 30(9): 761-771, 2016 09.
Artigo
Inglês
| MEDLINE | ID: mdl-27592011
14.
Indexing Volumetric Shapes with Matching and Packing.
Knowl Inf Syst
; 43(1): 157-180, 2015 Apr 01.
Artigo
Inglês
| MEDLINE | ID: mdl-26085707
15.
Shape-based virtual screening with volumetric aligned molecular shapes.
J Comput Chem
; 35(25): 1824-34, 2014 Sep 30.
Artigo
Inglês
| MEDLINE | ID: mdl-25049193
16.
ZINCPharmer: pharmacophore search of the ZINC database.
Nucleic Acids Res
; 40(Web Server issue): W409-14, 2012 Jul.
Artigo
Inglês
| MEDLINE | ID: mdl-22553363
17.
PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure.
Nucleic Acids Res
; 40(Web Server issue): W387-92, 2012 Jul.
Artigo
Inglês
| MEDLINE | ID: mdl-22523085
18.
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation.
ArXiv
; 2024 Apr 30.
Artigo
Inglês
| MEDLINE | ID: mdl-38745704
19.
Structure-Infused Protein Language Models.
bioRxiv
; 2024 Apr 23.
Artigo
Inglês
| MEDLINE | ID: mdl-38712044
20.
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure.
ArXiv
; 2024 May 08.
Artigo
Inglês
| MEDLINE | ID: mdl-38764591