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QSTR based on Monte Carlo approach using SMILES and graph features for toxicity toward Tetrahymena pyriformis

Journal of the Iranian Chemical Society, 2023-10, Vol.20 (10), p.2609-2620

2023

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Methods and applications of structure based pharmacophores in drug discovery

Current topics in medicinal chemistry, 2013-05, Vol.13 (9), p.1036

2013

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QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors

BMC chemistry, 2023-04, Vol.17 (1), p.32-32, Article 32

2023

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Hit discovery of potential CDK8 inhibitors and analysis of amino acid mutations for cancer therapy through computer-aided drug discovery

BMC chemistry, 2024-04, Vol.18 (1), p.73-73, Article 73

2024

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Assessment of the interaction procedure between Pt(IV) prodrug [Pt(5,5′-dmbpy)Cl4 and human serum albumin: Combination of spectroscopic and molecular modeling technique

Journal of biomolecular structure & dynamics, 2017-10, Vol.35 (14), p.3098-3106

2017

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A study of the interaction space of two lactate dehydrogenase isoforms (LDHA and LDHB) and some of their inhibitors using proteochemometrics modeling

BMC chemistry, 2023-07, Vol.17 (1), p.70-70, Article 70

2023

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Experimental and Theoretical Approaches to Monitor the Behavior of Bovine Liver Catalase in Interaction with a Binuclear Bismuth Complex

ACS omega, 2024-06, Vol.9 (25), p.27071-27084

2024

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Structural insights into the origin of phosphoinositide 3-kinase inhibition

Structural chemistry, 2020-08, Vol.31 (4), p.1505-1522

2020

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Alignment independent 3D-QSAR, quantum calculations and molecular docking of Mer specific tyrosine kinase inhibitors as anticancer drugs

Saudi pharmaceutical journal, 2016-03, Vol.24 (2), p.197-212

2016

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An exploratory study on application of various classification models to distinguish switchable-hydrophilicity solvents based on 3D-descriptors

Separation science and technology, 2021-03, Vol.56 (5), p.961-969

2021

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Binding interaction of isoxsuprine hydrochloride and levothyroxine to milk β-lactoglobulin; from the perspective of comparison

International journal of biological macromolecules, 2018-04, Vol.109, p.576-588

2018

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Application of Multivariate Linear and Nonlinear Calibration and Classification Methods in Drug Design

Combinatorial chemistry & high throughput screening, 2015-01, Vol.18 (8), p.795

2015

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2D Quantitative structure-property relationship study of mycotoxins by multiple linear regression and support vector machine

International journal of molecular sciences, 2010-08, Vol.11 (9), p.3052-3068

2010

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Discovery of new potential antimalarial compounds using virtual screening of ZINC database

Combinatorial chemistry & high throughput screening, 2015-01, Vol.18 (2), p.227

2015

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A paramagnetic oxalato-bridged binuclear copper(II) complex as an effective catalase inhibitor. Spectroscopic and molecular docking studies

Journal of molecular structure, 2020-05, Vol.1208, p.127865, Article 127865

2020

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Improving enzymatic performance of antioxidant enzyme catalase in combination with [Mn (phen)2Cl.H2O]Cl.tu complex

Applied organometallic chemistry, 2023-04, Vol.37 (4), p.n/a

2023

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Extraction of parabens from personal care products using a pH-responsive hydrophobic deep eutectic solvent: experimental design and COSMO-RS evaluations

New journal of chemistry, 2022-08, Vol.46 (33), p.15851-15859

2022

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Green solvents and approaches recently applied for extraction of natural bioactive compounds

TrAC, Trends in analytical chemistry (Regular ed.), 2022-12, Vol.157, p.116732, Article 116732

2022

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Open3DALIGN: an open-source software aimed at unsupervised ligand alignment

Journal of computer-aided molecular design, 2011-08, Vol.25 (8), p.777-783

2011

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Hydrothermal synthesis of a paramagnetic alkali supermolecule, its effect on catalase inhibitory by spectroscopic and theoretical investigation

Inorganica Chimica Acta, 2020-12, Vol.513, p.119946, Article 119946

2020

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Assessing the in vitro and in silico interactions of two Palladium(II) dithiocarbamate complexes with human serum albumin

Journal of molecular structure, 2020-12, Vol.1221, p.128809, Article 128809

2020

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Evaluation of in silico ADMET analysis and human serum albumin interactions of a new lanthanum(III) complex by spectroscopic and molecular modeling studies

Inorganica Chimica Acta, 2017-07, Vol.463, p.80-87

2017

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A mechanistic explanation of two novel Zn(II) dithiocarbamate complexes with β-lactoglobulin

Journal of biomolecular structure & dynamics, 2021-09, Vol.39 (14), p.5117-5128

2021

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Optimization of Monte Carlo Method-Based QSPR modeling for lipophilicity in radiopharmaceuticals

Chemical physics letters, 2024-05, Vol.843, p.141239, Article 141239

2024

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In silico approaches to explore structure of new GPR 119 agonists for treatment of type 2 diabetes mellitus

Medicinal chemistry research, 2017-05, Vol.26 (5), p.947-961

2017

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QSTR based on Monte Carlo approach using SMILES and graph features for toxicity toward Tetrahymena pyriformis

Methods and applications of structure based pharmacophores in drug discovery

QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors

Hit discovery of potential CDK8 inhibitors and analysis of amino acid mutations for cancer therapy through computer-aided drug discovery

Assessment of the interaction procedure between Pt(IV) prodrug [Pt(5,5′-dmbpy)Cl4 and human serum albumin: Combination of spectroscopic and molecular modeling technique

A study of the interaction space of two lactate dehydrogenase isoforms (LDHA and LDHB) and some of their inhibitors using proteochemometrics modeling

Experimental and Theoretical Approaches to Monitor the Behavior of Bovine Liver Catalase in Interaction with a Binuclear Bismuth Complex

Structural insights into the origin of phosphoinositide 3-kinase inhibition

Alignment independent 3D-QSAR, quantum calculations and molecular docking of Mer specific tyrosine kinase inhibitors as anticancer drugs

An exploratory study on application of various classification models to distinguish switchable-hydrophilicity solvents based on 3D-descriptors

Binding interaction of isoxsuprine hydrochloride and levothyroxine to milk β-lactoglobulin; from the perspective of comparison

Application of Multivariate Linear and Nonlinear Calibration and Classification Methods in Drug Design

2D Quantitative structure-property relationship study of mycotoxins by multiple linear regression and support vector machine

Discovery of new potential antimalarial compounds using virtual screening of ZINC database

A paramagnetic oxalato-bridged binuclear copper(II) complex as an effective catalase inhibitor. Spectroscopic and molecular docking studies

Improving enzymatic performance of antioxidant enzyme catalase in combination with [Mn (phen)2Cl.H2O]Cl.tu complex

Extraction of parabens from personal care products using a pH-responsive hydrophobic deep eutectic solvent: experimental design and COSMO-RS evaluations

Green solvents and approaches recently applied for extraction of natural bioactive compounds

Open3DALIGN: an open-source software aimed at unsupervised ligand alignment

Hydrothermal synthesis of a paramagnetic alkali supermolecule, its effect on catalase inhibitory by spectroscopic and theoretical investigation

Assessing the in vitro and in silico interactions of two Palladium(II) dithiocarbamate complexes with human serum albumin

Evaluation of in silico ADMET analysis and human serum albumin interactions of a new lanthanum(III) complex by spectroscopic and molecular modeling studies

A mechanistic explanation of two novel Zn(II) dithiocarbamate complexes with β-lactoglobulin

Optimization of Monte Carlo Method-Based QSPR modeling for lipophilicity in radiopharmaceuticals

In silico approaches to explore structure of new GPR 119 agonists for treatment of type 2 diabetes mellitus

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