Detalhe da pesquisa
1.
ProteinsPlus: a comprehensive collection of web-based molecular modeling tools.
Nucleic Acids Res
; 50(W1): W611-W615, 2022 07 05.
Artigo
Inglês
| MEDLINE | ID: mdl-35489057
2.
QM assisted ML for 19F NMR chemical shift prediction.
J Comput Aided Mol Des
; 38(1): 4, 2023 Dec 12.
Artigo
Inglês
| MEDLINE | ID: mdl-38082055
3.
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs.
J Chem Inf Model
; 62(3): 553-566, 2022 02 14.
Artigo
Inglês
| MEDLINE | ID: mdl-35050621
4.
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare.
J Chem Inf Model
; 62(7): 1644-1653, 2022 04 11.
Artigo
Inglês
| MEDLINE | ID: mdl-35318851
5.
FastGrow: on-the-fly growing and its application to DYRK1A.
J Comput Aided Mol Des
; 36(9): 639-651, 2022 09.
Artigo
Inglês
| MEDLINE | ID: mdl-35989379
6.
Topological Similarity Search in Large Combinatorial Fragment Spaces.
J Chem Inf Model
; 61(1): 238-251, 2021 01 25.
Artigo
Inglês
| MEDLINE | ID: mdl-33084338
7.
A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses.
J Chem Inf Model
; 60(12): 6502-6522, 2020 12 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33258376
8.
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing.
J Chem Inf Model
; 60(12): 6269-6281, 2020 12 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33196169
9.
Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration.
J Chem Inf Model
; 59(11): 4625-4635, 2019 11 25.
Artigo
Inglês
| MEDLINE | ID: mdl-31652055