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Design and Diversity Analysis of Chemical Libraries in Drug Discovery

Combinatorial chemistry & high throughput screening, 2024-01, Vol.27 (4), p.502

2024

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Putative mechanism of a multivitamin treatment against insulin resistance

Adipocyte, 2024-12, Vol.13 (1), p.2369777

2024

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Hierarchical Strategy for Identifying Active Chemotype Classes in Compound Databases

Chemical biology & drug design, 2006-06, Vol.67 (6), p.395-408

2006

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Towards the chemoinformatic-based identification of DNA methyltransferase inhibitors: 2D- and 3D-similarity profile of screening libraries

Current computer-aided drug design, 2012-12, Vol.8 (4), p.317

2012

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Insights into the structure and inhibition of Giardia intestinalis arginine deiminase: homology modeling, docking, and molecular dynamics studies

Journal of biomolecular structure & dynamics, 2016-04, Vol.34 (4), p.732-748

2016

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Ivermectin as an inhibitor of cancer stem‑like cells

Molecular medicine reports, 2018-02, Vol.17 (2), p.3397-3403

2018

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Large compound databases for structure-activity relationships studies in drug discovery

Mini reviews in medicinal chemistry, 2007-08, Vol.7 (8), p.851

2007

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Benzoic Acid Derivatives with Trypanocidal Activity: Enzymatic Analysis and Molecular Docking Studies toward Trans-Sialidase

Molecules (Basel, Switzerland), 2017-10, Vol.22 (11), p.1863

2017

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Pyridin-2(1H)-ones: A Promising Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors

ChemMedChem, 2007-08, Vol.2 (8), p.1141-1147

2007

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Ribavirin as a tri-targeted antitumor repositioned drug

Oncology reports, 2015-05, Vol.33 (5), p.2384-2392

2015

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Review. One Drug for Multiple Targets: A Computational Perspective

Journal of the Mexican Chemical Society, 2016-07, Vol.60 (3), p.168-181

2016

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Towards the Bioassay Activity Landscape Modeling in Compound Databases

Journal of the Mexican Chemical Society, 2012-04, Vol.56 (2), p.163-168

2012

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Single nucleotide polymorphisms in the promoter region of the E-cadherin gene in gastric cancer: case-control study in a young Mexican population

Annals of surgical oncology, 2007-08, Vol.14 (8), p.2246-2249

2007

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D‐Peptide Builder: A Web Service to Enumerate, Analyze, and Visualize the Chemical Space of Combinatorial Peptide Libraries

Molecular informatics, 2020-11, Vol.39 (11), p.e2000035-n/a

2020

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New fragmentation processes of pyridin-2(1H)-ones upon electron impact ionization

Rapid communications in mass spectrometry, 2005-01, Vol.19 (16), p.2350-2354

2005

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Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries

Computational molecular bioscience, 2011-12, Vol.1 (1), p.7-16

2011

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Molecular modeling of some 1H-benzimidazole derivatives with biological activity against Entamoeba histolytica: a comparative molecular field analysis study

Bioorganic & medicinal chemistry, 2007-01, Vol.15 (2), p.1117-1126

2007

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Diseño de fármacos asistido por computadora

Educación química, 2018-08, Vol.17 (4), p.452

2018

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The prince and the pauper. A tale of anticancer targeted agents

Molecular cancer, 2008-10, Vol.7 (1), p.82-82

2008

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Molecular docking of the highly hypolipidemic agent α-asarone with the catalytic portion of HMG-CoA reductase

Bioorganic & medicinal chemistry letters, 2005-02, Vol.15 (4), p.989-994

2005

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A Rough Set Theory Approach to the Analysis of Gene Expression Profiles

Chemoinformatics for Drug Discovery, 2013, p.51-83

Bajorath, Jürgen

2013

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Flexible docking of pyridinone derivatives into the non-nucleoside inhibitor binding site of HIV-1 reverse transcriptase

Bioorganic & medicinal chemistry, 2004-12, Vol.12 (23), p.6085-6095

2004

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Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Journal of computer-aided molecular design, 2005-04, Vol.19 (4), p.229-242

2005

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Antidiabetic activity of N-(6-substituted-1,3-benzothiazol-2-yl)benzenesulfonamides

Bioorganic & medicinal chemistry, 2008-05, Vol.18 (9), p.2871-2877

2008

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Molecular modeling of some 1 H-benzimidazole derivatives with biological activity against Entamoeba histolytica: A comparative molecular field analysis study

Bioorganic & medicinal chemistry, 2007, Vol.15 (2), p.1117-1126

2007

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Design and Diversity Analysis of Chemical Libraries in Drug Discovery

Putative mechanism of a multivitamin treatment against insulin resistance

Hierarchical Strategy for Identifying Active Chemotype Classes in Compound Databases

Towards the chemoinformatic-based identification of DNA methyltransferase inhibitors: 2D- and 3D-similarity profile of screening libraries

Insights into the structure and inhibition of Giardia intestinalis arginine deiminase: homology modeling, docking, and molecular dynamics studies

Ivermectin as an inhibitor of cancer stem‑like cells

Large compound databases for structure-activity relationships studies in drug discovery

Benzoic Acid Derivatives with Trypanocidal Activity: Enzymatic Analysis and Molecular Docking Studies toward Trans-Sialidase

Pyridin-2(1H)-ones: A Promising Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors

Ribavirin as a tri-targeted antitumor repositioned drug

Review. One Drug for Multiple Targets: A Computational Perspective

Towards the Bioassay Activity Landscape Modeling in Compound Databases

Single nucleotide polymorphisms in the promoter region of the E-cadherin gene in gastric cancer: case-control study in a young Mexican population

D‐Peptide Builder: A Web Service to Enumerate, Analyze, and Visualize the Chemical Space of Combinatorial Peptide Libraries

New fragmentation processes of pyridin-2(1H)-ones upon electron impact ionization

Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries

Molecular modeling of some 1H-benzimidazole derivatives with biological activity against Entamoeba histolytica: a comparative molecular field analysis study

Diseño de fármacos asistido por computadora

The prince and the pauper. A tale of anticancer targeted agents

Molecular docking of the highly hypolipidemic agent α-asarone with the catalytic portion of HMG-CoA reductase

A Rough Set Theory Approach to the Analysis of Gene Expression Profiles

Flexible docking of pyridinone derivatives into the non-nucleoside inhibitor binding site of HIV-1 reverse transcriptase

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Antidiabetic activity of N-(6-substituted-1,3-benzothiazol-2-yl)benzenesulfonamides

Molecular modeling of some 1 H-benzimidazole derivatives with biological activity against Entamoeba histolytica: A comparative molecular field analysis study

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