Detalhe da pesquisa
1.
Machine Learning Models for Mycobacterium tuberculosisIn Vitro Activity: Prediction and Target Visualization.
Mol Pharm
; 19(2): 674-689, 2022 02 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34964633
2.
Deep Learning Insights into Lanthanides Complexation Chemistry.
Molecules
; 26(11)2021 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34072262
3.
Graph Convolutional Neural Networks as "General-Purpose" Property Predictors: The Universality and Limits of Applicability.
J Chem Inf Model
; 60(1): 22-28, 2020 01 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31860296
4.
Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery.
Mol Pharm
; 15(10): 4346-4360, 2018 10 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29672063
5.
Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets.
Mol Pharm
; 14(12): 4462-4475, 2017 12 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-29096442
6.
Correction to "Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery".
Mol Pharm
; 18(7): 2833, 2021 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34137624
7.
ChemTrove: enabling a generic ELN to support chemistry through the use of transferable plug-ins and online data sources.
J Chem Inf Model
; 55(3): 501-9, 2015 Mar 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-25679543
8.
The Royal Society of Chemistry and the delivery of chemistry data repositories for the community.
J Comput Aided Mol Des
; 28(10): 1023-30, 2014 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-25086851
9.
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling.
J Cheminform
; 16(1): 19, 2024 Feb 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-38378618
10.
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J Comput Aided Mol Des
; 25(6): 533-54, 2011 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-21660515
11.
Size Doesn't Matter: Predicting Physico- or Biochemical Properties Based on Dozens of Molecules.
J Phys Chem Lett
; 12(38): 9213-9219, 2021 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-34529429
12.
Open-source QSAR models for pKa prediction using multiple machine learning approaches.
J Cheminform
; 11(1): 60, 2019 Sep 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-33430972
13.
Programmatic conversion of crystal structures into 3D printable files using Jmol.
J Cheminform
; 8: 66, 2016.
Artigo
em Inglês
| MEDLINE | ID: mdl-27933103
14.
High-performance integrated virtual environment (HIVE): a robust infrastructure for next-generation sequence data analysis.
Database (Oxford)
; 20162016.
Artigo
em Inglês
| MEDLINE | ID: mdl-26989153
15.
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets.
J Cheminform
; 7: 30, 2015.
Artigo
em Inglês
| MEDLINE | ID: mdl-26155308
16.
The ChEMBL database as linked open data.
J Cheminform
; 5(1): 23, 2013 May 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-23657106
17.
Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation.
Drug Discov Today
; 17(13-14): 685-701, 2012 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-22426180
18.
Identification of "known unknowns" utilizing accurate mass data and ChemSpider.
J Am Soc Mass Spectrom
; 23(1): 179-85, 2012 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-22069037
19.
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining.
J Cheminform
; 2(1): 3, 2010 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-20331846
20.
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining.
J Cheminform
; 2(1): 4, 2010 Jun 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-20525267