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Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals

Bioorganic & medicinal chemistry, 2013-05, Vol.21 (10), p.2727-2732

2013

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Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria

Current topics in medicinal chemistry, 2015-01, Vol.15 (18), p.1801

2015

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Enabling virtual screening of potent and safer antimicrobial agents against noma: mtk-QSBER model for simultaneous prediction of antibacterial activities and ADMET properties

Mini reviews in medicinal chemistry, 2015-01, Vol.15 (3), p.194

2015

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Abelson tyrosine-protein kinase 1 as principal target for drug discovery against leukemias. Role of the current computer-aided drug design methodologies

Current topics in medicinal chemistry, 2012-12, Vol.12 (24), p.2745

2012

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Evolution of graph theory-based QSAR methods and their applications to the search for new antibacterial agents

Current topics in medicinal chemistry, 2013-12, Vol.13 (24), p.3101

2013

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QSAR studies of PTP1B inhibitors: recent advances and perspectives

Current medicinal chemistry, 2012-09, Vol.19 (25), p.4208

2012

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Synthesis and QSAR study of the anticancer activity of some novel indane carbocyclic nucleosides

Bioorganic & medicinal chemistry, 2003-11, Vol.11 (23), p.4999-5006

2003

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Structural behavior of monomer of SARS-CoV-2 spike protein during initial stage of adsorption on graphene

Materials today chemistry, 2021-12, Vol.22, p.100572-100572, Article 100572

2021

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Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites

Journal of physical chemistry. C, 2014-02, Vol.118 (5), p.2429-2438

2014

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Phenolic acid derivatives with potential anticancer properties––a structure–activity relationship study. Part 1: Methyl, propyl and octyl esters of caffeic and gallic acids

Bioorganic & medicinal chemistry, 2004-07, Vol.12 (13), p.3581-3589

2004

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Solvation Free Energy Profile of the SCN– Ion across the Water–1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

Journal of physical chemistry. C, 2011-06, Vol.115 (22), p.11140-11146

2011

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Electrochemical Oxidation of Tamoxifen Revisited

International journal of electrochemical science, 2013-04, Vol.8 (4), p.5710-5723

2013

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Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach

SAR and QSAR in environmental research, 2010-04, Vol.21 (3-4), p.277-304

2010

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Quantum and simulation studies of X −(H 2O) n systems

Electrochimica acta, 1999-11, Vol.45 (4), p.659-673

1999

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Direct dynamics study of the photodissociation of triplet propanal at threshold

Chemical physics letters, 2003-11, Vol.381 (1-2), p.37-44

2003

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Chapter 6 - Speeding Up the Virtual Design and Screening of Therapeutic Peptides: Simultaneous Prediction of Anticancer Activity and Cytotoxicity

Multi-Scale Approaches in Drug Discovery, 2017, p.127-147

2017

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Chapter 2 - Machine Learning Approach to Predict Enzyme Subclasses

Multi-Scale Approaches in Drug Discovery, 2017, p.37-53

2017

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Simulation of the electron transfer process Cu2+ + Cu+ ⇌ Cu+ + Cu2+ in aqueous solution

Journal of molecular structure. Theochem, 1996-11, Vol.371, p.185-190

1996

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Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals

Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria

Enabling virtual screening of potent and safer antimicrobial agents against noma: mtk-QSBER model for simultaneous prediction of antibacterial activities and ADMET properties

Abelson tyrosine-protein kinase 1 as principal target for drug discovery against leukemias. Role of the current computer-aided drug design methodologies

Evolution of graph theory-based QSAR methods and their applications to the search for new antibacterial agents

QSAR studies of PTP1B inhibitors: recent advances and perspectives

Synthesis and QSAR study of the anticancer activity of some novel indane carbocyclic nucleosides

Structural behavior of monomer of SARS-CoV-2 spike protein during initial stage of adsorption on graphene

Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites

Phenolic acid derivatives with potential anticancer properties––a structure–activity relationship study. Part 1: Methyl, propyl and octyl esters of caffeic and gallic acids

Solvation Free Energy Profile of the SCN– Ion across the Water–1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

Electrochemical Oxidation of Tamoxifen Revisited

Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach

Quantum and simulation studies of X −(H 2O) n systems

Direct dynamics study of the photodissociation of triplet propanal at threshold

Chapter 6 - Speeding Up the Virtual Design and Screening of Therapeutic Peptides: Simultaneous Prediction of Anticancer Activity and Cytotoxicity

Chapter 2 - Machine Learning Approach to Predict Enzyme Subclasses

Simulation of the electron transfer process Cu2+ + Cu+ ⇌ Cu+ + Cu2+ in aqueous solution

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