Detalhe da pesquisa
1.
Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data.
Molecules
; 27(18)2022 Sep 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36144564
2.
Parsimonious Optimization of Multitask Neural Network Hyperparameters.
Molecules
; 26(23)2021 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-34885837
3.
Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models.
J Chem Inf Model
; 56(10): 1905-1913, 2016 10 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-27633067
4.
Expert QSAR system for predicting the bioconcentration factor under the REACH regulation.
Environ Res
; 148: 507-512, 2016 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-27152714
5.
In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9.
Int J Mol Sci
; 17(6)2016 Jun 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27294921
6.
Data Analysis in Chemistry and Bio-Medical Sciences.
Int J Mol Sci
; 17(12)2016 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27983646
7.
N3 and BNN: Two New Similarity Based Classification Methods in Comparison with Other Classifiers.
J Chem Inf Model
; 55(11): 2365-74, 2015 Nov 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-26479827
8.
Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method.
Altern Lab Anim
; 42(1): 31-41, 2014 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-24773486
9.
Towards global QSAR model building for acute toxicity: Munro database case study.
Int J Mol Sci
; 15(10): 18162-74, 2014 Oct 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-25302621
10.
Effectiveness of molecular fingerprints for exploring the chemical space of natural products.
J Cheminform
; 16(1): 35, 2024 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38528548
11.
Quantitative structure-activity relationship models for ready biodegradability of chemicals.
J Chem Inf Model
; 53(4): 867-78, 2013 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-23469921
12.
Classification-based machine learning approaches to predict the taste of molecules: A review.
Food Res Int
; 171: 113036, 2023 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37330849
13.
Similarity coefficients for binary chemoinformatics data: overview and extended comparison using simulated and real data sets.
J Chem Inf Model
; 52(11): 2884-901, 2012 Nov 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-23078167
14.
Comparison of different approaches to define the applicability domain of QSAR models.
Molecules
; 17(5): 4791-810, 2012 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-22534664
15.
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
16.
Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.
J Chem Inf Model
; 50(12): 2094-111, 2010 Dec 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-21033656
17.
Geographical identification of Chianti red wine based on ICP-MS element composition.
Food Chem
; 315: 126248, 2020 Jun 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32018076
18.
Experimental and theoretical studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO).
Altern Lab Anim
; 42(1): 7-11, 2014 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-24773483
19.
On the Misleading Use of Q F 3 2 for QSAR Model Comparison.
Mol Inform
; 38(1-2): e1800029, 2019 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-30142701
20.
Integrated QSAR Models to Predict Acute Oral Systemic Toxicity.
Mol Inform
; 38(8-9): e1800124, 2019 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-30549437