Detalhe da pesquisa
1.
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
J Cheminform
; 14(1): 68, 2022 Oct 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-36192789
2.
Identification of anti-schistosomal, anthelmintic and anti-parasitic compounds curated and text-mined from the scientific literature.
Wellcome Open Res
; 7: 193, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36003342
3.
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
J Cheminform
; 13(1): 39, 2021 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-33985583
4.
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms.
Nucleic Acids Res
; 35(Database issue): D515-20, 2007 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-17082206
5.
cclib: a library for package-independent computational chemistry algorithms.
J Comput Chem
; 29(5): 839-45, 2008 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-17849392
6.
Using reaction mechanism to measure enzyme similarity.
J Mol Biol
; 368(5): 1484-99, 2007 May 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-17400244
7.
Editorial overview: Artificial intelligence (AI) methodology in structural biology.
Curr Opin Struct Biol
; 82: 102676, 2023 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37660682
8.
Userscripts for the life sciences.
BMC Bioinformatics
; 8: 487, 2007 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-18154664
9.
PYCHEM: a multivariate analysis package for python.
Bioinformatics
; 22(20): 2565-6, 2006 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-16882648
10.
Comparing structural fingerprints using a literature-based similarity benchmark.
J Cheminform
; 8: 36, 2016.
Artigo
em Inglês
| MEDLINE | ID: mdl-27382417
11.
Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall.
Database (Oxford)
; 20162016.
Artigo
em Inglês
| MEDLINE | ID: mdl-27060160
12.
Using matched molecular series as a predictive tool to optimize biological activity.
J Med Chem
; 57(6): 2704-13, 2014 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-24601597
13.
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI.
J Cheminform
; 4(1): 22, 2012 Sep 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-22989151
14.
Open Babel: An open chemical toolbox.
J Cheminform
; 3: 33, 2011 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21982300
15.
Confab - Systematic generation of diverse low-energy conformers.
J Cheminform
; 3: 8, 2011 Mar 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-21410983
16.
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.
J Cheminform
; 3(1): 37, 2011 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21999342
17.
What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry.
J Cheminform
; 6(Suppl 1): O5, 2014 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-24765128
18.
Testing assumptions and hypotheses for rescoring success in protein-ligand docking.
J Chem Inf Model
; 49(8): 1871-8, 2009 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-19645429
19.
Curcumin-induced degradation of PKC delta is associated with enhanced dentate NCAM PSA expression and spatial learning in adult and aged Wistar rats.
Biochem Pharmacol
; 77(7): 1254-65, 2009 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-19161989
20.
Cinfony--combining Open Source cheminformatics toolkits behind a common interface.
Chem Cent J
; 2: 24, 2008 Dec 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-19055766