Detalhe da pesquisa
1.
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules.
Bioinformatics
; 38(21): 4951-4952, 2022 10 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36073898
2.
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.
J Comput Aided Mol Des
; 37(8): 373-394, 2023 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37329395
3.
UDP-N-acetyl-α-D-galactosamine:polypeptide N-acetylgalactosaminyltransferase from the snail Biomphalaria glabrata - structural reflections.
Glycoconj J
; 37(1): 15-25, 2020 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-31396754
4.
REINVENT 2.0: An AI Tool for De Novo Drug Design.
J Chem Inf Model
; 60(12): 5918-5922, 2020 12 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33118816
5.
BRepertoire: a user-friendly web server for analysing antibody repertoire data.
Nucleic Acids Res
; 46(W1): W264-W270, 2018 07 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-29668996
6.
Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field.
J Comput Chem
; 38(10): 714-720, 2017 04 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28120339
7.
Antibody humanization by molecular dynamics simulations-in-silico guided selection of critical backmutations.
J Mol Recognit
; 29(6): 266-75, 2016 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-26748949
8.
Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting.
J Chem Inf Model
; 56(9): 1823-34, 2016 09 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-27559757
9.
Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications.
Nucleic Acids Res
; 41(Web Server issue): W422-6, 2013 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-23703210
10.
A systematic framework for molecular dynamics simulations of protein post-translational modifications.
PLoS Comput Biol
; 9(7): e1003154, 2013.
Artigo
em Inglês
| MEDLINE | ID: mdl-23874192
11.
Correction to Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting.
J Chem Inf Model
; 58(8): 1716-1720, 2018 Aug 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-30062876
12.
Automated relative binding free energy calculations from SMILES to ΔΔG.
Commun Chem
; 6(1): 82, 2023 Apr 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37106032
13.
Design and Evaluation of a Low Hydrogen Bond Donor Count Fragment Screening Set to Aid Hit Generation of PROTACs Intended for Oral Delivery.
J Med Chem
; 66(11): 7594-7604, 2023 06 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37224440
14.
Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design.
ACS Omega
; 7(30): 26573-26581, 2022 Aug 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35936431
15.
Pandemic, Epidemic, Endemic: B Cell Repertoire Analysis Reveals Unique Anti-Viral Responses to SARS-CoV-2, Ebola and Respiratory Syncytial Virus.
Front Immunol
; 13: 807104, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35592326
16.
DockStream: a docking wrapper to enhance de novo molecular design.
J Cheminform
; 13(1): 89, 2021 Nov 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-34789335
17.
Lipid Head Group Parameterization for GROMOS 54A8: A Consistent Approach with Protein Force Field Description.
J Chem Theory Comput
; 15(10): 5175-5193, 2019 Oct 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-31433640
18.
Tissue-specific shaping of the TCR repertoire and antigen specificity of iNKT cells.
Elife
; 82019 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31841113
19.
MDplot: Visualise Molecular Dynamics.
R J
; 9(1): 164-186, 2017 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28845302
20.
Correction: Tissue-specific shaping of the TCR repertoire and antigen specificity of iNKT cells.
Elife
; 92020 Mar 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-32186513