Detalhe da pesquisa
1.
Multiquery Similarity Searching Models: An Alternative Approach for Predicting Hemolytic Activity from Peptide Sequence.
Chem Res Toxicol
; 37(4): 580-589, 2024 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38501392
2.
Rethinking the applicability domain analysis in QSAR models.
J Comput Aided Mol Des
; 38(1): 9, 2024 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38351144
3.
Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches.
Mol Divers
; 2023 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37017875
4.
Identification of NLRP3PYD Homo-Oligomerization Inhibitors with Anti-Inflammatory Activity.
Int J Mol Sci
; 23(3)2022 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-35163573
5.
PeptiDesCalculator: Software for computation of peptide descriptors. Definition, implementation and case studies for 9 bioactivity endpoints.
Proteins
; 89(2): 174-184, 2021 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32881068
6.
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review.
Mol Divers
; 25(3): 1425-1438, 2021 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-34258685
7.
Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers.
J Chem Inf Model
; 60(7): 3534-3545, 2020 07 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32589419
8.
When global and local molecular descriptors are more than the sum of its parts: Simple, But Not Simpler?
Mol Divers
; 24(4): 913-932, 2020 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-31659696
9.
Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems.
J Chem Inf Model
; 59(11): 4750-4763, 2019 11 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31589815
10.
Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence.
J Chem Inf Model
; 59(11): 4764-4777, 2019 11 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31430147
11.
Undersampling: case studies of flaviviral inhibitory activities.
J Comput Aided Mol Des
; 33(11): 997-1008, 2019 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31773464
12.
Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules.
J Chem Inf Model
; 58(1): 194-205, 2018 01 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29253333
13.
Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants.
Ecotoxicol Environ Saf
; 135: 130-136, 2017 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-27723465
14.
Overlap and diversity in antimicrobial peptide databases: compiling a non-redundant set of sequences.
Bioinformatics
; 31(15): 2553-9, 2015 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-25819673
15.
Development of an in Silico Model of DPPH⢠Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds.
Int J Mol Sci
; 17(6)2016 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-27338348
16.
Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms.
Int J Mol Sci
; 17(6)2016 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-27240357
17.
Is molecular alignment an indispensable requirement in the MIA-QSAR method?
J Comput Chem
; 36(23): 1748-55, 2015 Sep 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-26119527
18.
Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes.
J Theor Biol
; 374: 125-37, 2015 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25843214
19.
IMMAN: free software for information theory-based chemometric analysis.
Mol Divers
; 19(2): 305-19, 2015 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-25620721
20.
QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps.
J Comput Chem
; 35(18): 1395-409, 2014 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24889018