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Virtual screening and its integration with modern drug design technologies

Current medicinal chemistry, 2008, Vol.15 (1), p.37-46

2008

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Structural requirements for the collagenase and elastase activity of cathepsin K and its selective inhibition by an exosite inhibitor

Biochemical journal, 2015-01, Vol.465 (1), p.163-173

2015

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Optimization of Plasmodium vivax infection of colonized Amazonian Anopheles darlingi

Scientific reports, 2023-10, Vol.13 (1), p.18207-11, Article 18207

2023

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A composite docking approach for the identification and characterization of ectosteric inhibitors of cathepsin K

PloS one, 2017-10, Vol.12 (10), p.e0186869-e0186869

2017

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Crystal structure of Zika virus NS5 RNA-dependent RNA polymerase

Nature communications, 2017-03, Vol.8 (1), p.14764-14764, Article 14764

2017

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Editorial: Antimalarial chemotherapy in the XXIst century, volume II

Frontiers in pharmacology, 2023-06, Vol.14, p.1229764-1229764

2023

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Synthesis, Profiling, and in Vivo Evaluation of Cyclopeptides Containing N‑Methyl Amino Acids as Antiplasmodial Agents

ACS medicinal chemistry letters, 2019-01, Vol.10 (1), p.137-141

2019

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Discovery of New Inhibitors of Schistosoma mansoni PNP by Pharmacophore-Based Virtual Screening

Journal of chemical information and modeling, 2010-09, Vol.50 (9), p.1693-1705

2010

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Editorial: Antimalarial chemotherapy in the XXIst century

Frontiers in pharmacology, 2022-12, Vol.13, p.1118683-1118683

2022

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Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series

Journal of medicinal chemistry, 2021-05, Vol.64 (9), p.6085-6136

2021

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Modern drug discovery technologies: opportunities and challenges in lead discovery

Combinatorial chemistry & high throughput screening, 2011-12, Vol.14 (10), p.830-839

2011

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(5Z)-5-Pentacosenoic and 5-Pentacosynoic Acids Inhibit the HIV-1 Reverse Transcriptase

Lipids, 2015-10, Vol.50 (10), p.1043-1050

2015

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Isolation, Derivative Synthesis, and Structure–Activity Relationships of Antiparasitic Bromopyrrole Alkaloids from the Marine Sponge Tedania brasiliensis

Journal of natural products (Washington, D.C.), 2018-01, Vol.81 (1), p.188-202

2018

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Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome

Proceedings of the National Academy of Sciences - PNAS, 2021-09, Vol.118 (39), p.1-9

2021

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Acridone alkaloids as potent inhibitors of cathepsin V

Bioorganic & medicinal chemistry, 2011-02, Vol.19 (4), p.1477-1481

2011

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The Methionine 549 and Leucine 552 Residues of Friedelin Synthase from Maytenus ilicifolia Are Important for Substrate Binding Specificity

Molecules (Basel, Switzerland), 2021-11, Vol.26 (22), p.6806

2021

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New Molecular Targets and Strategies for Antimalarial Discovery

Current medicinal chemistry, 2019-01, Vol.26 (23), p.4380-4402

2019

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Discovery of New Inhibitors of Mycobacterium tuberculosis InhA Enzyme Using Virtual Screening and a 3D-Pharmacophore-Based Approach

Journal of chemical information and modeling, 2013-09, Vol.53 (9), p.2390-2401

2013

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Friedelin Synthase from Maytenus ilicifolia: Leucine 482 Plays an Essential Role in the Production of the Most Rearranged Pentacyclic Triterpene

Scientific reports, 2016-11, Vol.6 (1), p.36858, Article 36858

2016

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Inhibition of Mycobacterium tuberculosis tyrosine phosphatase PtpA by synthetic chalcones: Kinetics, molecular modeling, toxicity and effect on growth

Bioorganic & medicinal chemistry, 2010-06, Vol.18 (11), p.3783-3789

2010

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Synthesis, Structure−Activity Relationships, and Parasitological Profiling of Brussonol Derivatives as New Plasmodium falciparum Inhibitors

Pharmaceuticals (Basel, Switzerland), 2022-06, Vol.15 (7), p.814

2022

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Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies

Journal of chemical information and computer sciences, 2008-04, Vol.48 (4), p.918-929

2008

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High-Throughput Screening Reveals New Glutaminase Inhibitor Molecules

ACS pharmacology & translational science, 2021-12, Vol.4 (6), p.1849-1866

2021

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HTP-OligoDesigner: An Online Primer Design Tool for High-Throughput Gene Cloning and Site-Directed Mutagenesis

Journal of computational biology, 2016-01, Vol.23 (1), p.27-29

2016

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Virtual screening and its integration with modern drug design technologies

Structural requirements for the collagenase and elastase activity of cathepsin K and its selective inhibition by an exosite inhibitor

Optimization of Plasmodium vivax infection of colonized Amazonian Anopheles darlingi

A composite docking approach for the identification and characterization of ectosteric inhibitors of cathepsin K

Crystal structure of Zika virus NS5 RNA-dependent RNA polymerase

Editorial: Antimalarial chemotherapy in the XXIst century, volume II

Synthesis, Profiling, and in Vivo Evaluation of Cyclopeptides Containing N‑Methyl Amino Acids as Antiplasmodial Agents

Discovery of New Inhibitors of Schistosoma mansoni PNP by Pharmacophore-Based Virtual Screening

Editorial: Antimalarial chemotherapy in the XXIst century

Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series

Modern drug discovery technologies: opportunities and challenges in lead discovery

(5Z)-5-Pentacosenoic and 5-Pentacosynoic Acids Inhibit the HIV-1 Reverse Transcriptase

Isolation, Derivative Synthesis, and Structure–Activity Relationships of Antiparasitic Bromopyrrole Alkaloids from the Marine Sponge Tedania brasiliensis

Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome

Acridone alkaloids as potent inhibitors of cathepsin V

The Methionine 549 and Leucine 552 Residues of Friedelin Synthase from Maytenus ilicifolia Are Important for Substrate Binding Specificity

New Molecular Targets and Strategies for Antimalarial Discovery

Discovery of New Inhibitors of Mycobacterium tuberculosis InhA Enzyme Using Virtual Screening and a 3D-Pharmacophore-Based Approach

Friedelin Synthase from Maytenus ilicifolia: Leucine 482 Plays an Essential Role in the Production of the Most Rearranged Pentacyclic Triterpene

Inhibition of Mycobacterium tuberculosis tyrosine phosphatase PtpA by synthetic chalcones: Kinetics, molecular modeling, toxicity and effect on growth

Repositioning and Characterization of 1‑(Pyridin-4-yl)pyrrolidin-2-one Derivatives as Plasmodium Cytoplasmic Prolyl-tRNA Synthetase Inhibitors

Synthesis, Structure−Activity Relationships, and Parasitological Profiling of Brussonol Derivatives as New Plasmodium falciparum Inhibitors

Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies

High-Throughput Screening Reveals New Glutaminase Inhibitor Molecules

HTP-OligoDesigner: An Online Primer Design Tool for High-Throughput Gene Cloning and Site-Directed Mutagenesis

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