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List of works by José L. Medina-Franco

A cell-based fascin bioassay identifies compounds with potential anti-metastasis or cognition-enhancing functions.

scientific article

A chemical space odyssey of inhibitors of histone deacetylases and bromodomains

article

A critical overview of computational approaches employed for COVID-19 drug discovery

publication published on 02 July 2021

A general approach for retrosynthetic molecular core analysis

scientific article published on 24 September 2019

A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis.

scientific article

Activity Cliffs: Facts or Artifacts? ⬇️

scientific article published on May 1, 2013

Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure-Activity Relationships

scientific article

Activity Landscape and Molecular Modeling to Explore the SAR of Dual Epigenetic Inhibitors: A Focus on G9a and DNMT1

Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry

scientific article published on July 2015

Activity cliffs and activity cliff generators based on chemotype-related activity landscapes

scientific article

Activity landscape analysis of novel 5[Formula: see text]-reductase inhibitors.

scientific article published on February 2016

Activity landscape modeling of PPAR ligands with dual-activity difference maps.

scientific article published on 19 April 2012

Activity landscape of DNA methyltransferase inhibitors bridges chemoinformatics with epigenetic drug discovery

scientific article published on 04 August 2015

Activity-difference maps and consensus similarity measure characterize structure-activity relationships.

scientific article

Advances in the computational development of DNA methyltransferase inhibitors

scientific article

Advances in the development of pyridinone derivatives as non-nucleoside reverse transcriptase inhibitors

article

Analysis of a large food chemical database: chemical space, diversity, and complexity

scientific article published on 03 July 2018

Analysis of the Acid/Base Profile of Natural Products from Different Sources

scientific article published on 26 September 2019

Analyzing multitarget activity landscapes using protein-ligand interaction fingerprints: interaction cliffs

scientific article published on 6 February 2015

Anti-inflammatory and antioxidant properties of a novel resveratrol-salicylate hybrid analog.

scientific article

Antidiabetic activity of some pentacyclic acid triterpenoids, role of PTP-1B: in vitro, in silico, and in vivo approaches

scientific article published on 30 March 2011

Antihyperglycemic and sub-chronic antidiabetic actions of morolic and moronic acids, in vitro and in silico inhibition of 11β-HSD 1.

scientific article published on 27 February 2013

BIOFACQUIM: A Mexican Compound Database of Natural Products

scientific article published on 17 January 2019

Balancing novelty with confined chemical space in modern drug discovery

scientific article

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

scientific article

Benzotriazoles and indazoles are scaffolds with biological activity against Entamoeba histolytica

scientific article

Bicyclic acetals: biological relevance, scaffold analysis, and applications in diversity-oriented synthesis

scientific article published on 01 January 2019

Bioactivity landscape modeling: chemoinformatic characterization of structure-activity relationships of compounds tested across multiple targets

scientific article published on 01 December 2011

CASE plots for the chemotype-based activity and selectivity analysis: a CASE study of cyclooxygenase inhibitors

scientific article published on 10 September 2012

ChemMaps: Towards an approach for visualizing the chemical space based on adaptive satellite compounds.

scientific article published on 17 July 2017

Chemical Space and Diversity of the NuBBE Database: A Chemoinformatic Characterization

scientific article published on 17 December 2018

Chemical space and diversity of seaweed metabolite database (SWMD): A cheminformatics study

scientific article published on 04 August 2020

Cheminformatic characterization of natural products from Panama

scientific article

Cheminformatics Explorations of Natural Products

scientific article published on 01 January 2019

Cheminformatics to Characterize Pharmacologically Active Natural Products

scientific article published on 17 November 2020

Chemoinformatic analysis of GRAS (Generally Recognized as Safe) flavor chemicals and natural products

scientific article published in 2012

Chemoinformatic characterization of activity and selectivity switches of antiprotozoal compounds.

scientific article

Chemoinformatic expedition of the chemical space of fungal products

scientific article published on 3 August 2016

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Chemoinformatics-applications in food chemistry

scientific article published on January 2009

Chemoinformatics-based enumeration of chemical libraries: a tutorial

scientific article

Chemoinformatics: a perspective from an academic setting in Latin America.

scientific article published on 4 December 2017

Chemoselective fluorination and chemoinformatic analysis of griseofulvin: Natural vs fluorinated fungal metabolites

scholarly article by Noemi D Paguigan published in October 2017

Combinatorial Libraries As a Tool for the Discovery of Novel, Broad-Spectrum Antibacterial Agents Targeting the ESKAPE Pathogens

scientific article published on April 2015

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of some benzimidazole derivatives with trichomonicidal activity

scientific article

Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop

scientific article

Computational Approaches to Identify Natural Products as Inhibitors of DNA Methyltransferases

Computational Methods for Epigenetic Drug Discovery: A Focus on Activity Landscape Modeling

scientific article published on 05 March 2018

Computational methods for the discovery of mood disorder therapies

scientific article

Computational study on the inhibition mechanism of cruzain by nitrile-containing molecules.

scientific article published on 20 January 2012

Computational-aided design of a library of lactams through a diversity-oriented synthesis strategy

scientific article published on 04 May 2020

Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1.

scientific article

Conditional probabilistic analysis for prediction of the activity landscape and relative compound activities

scientific article

Conformal prediction of HDAC inhibitors

scientific article published on 01 April 2019

Consensus Diversity Plots: a global diversity analysis of chemical libraries

scientific article (publication date: 10 November 2016)

Consensus models of activity landscapes with multiple chemical, conformer, and property representations

scientific article published on 09 June 2011

Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease

scientific article published on 01 June 2020

Cyclic Systems Distribution Along Similarity Measures: Insights for an Application to Activity Landscape Modeling.

scientific article published on 10 February 2013

DNA Methyltransferase Inhibitors for Cancer Therapy

article

Data mining of protein-binding profiling data identifies structural modifications that distinguish selective and promiscuous compounds

scientific article

DataWarrior: an evaluation of the open-source drug discovery tool

scientific article published on 26 February 2019

Database fingerprint (DFP): an approach to represent molecular databases

scientific article

Design and synthesis of N-benzoyl amino acid derivatives as DNA methylation inhibitors

scientific article published on 24 June 2016

DiaNat-DB: a molecular database of antidiabetic compounds from medicinal plants

scientific article

Discovery and Development of Lead Compounds from Natural Sources Using Computational Approaches

article

Discovery and development of DNA methyltransferase inhibitors using in silico approaches.

scientific article published on 16 December 2014

Discovery, synthesis and in combo studies of a tetrazole analogue of clofibric acid as a potent hypoglycemic agent

scientific article published on 05 April 2013

Docking of a novel DNA methyltransferase inhibitor identified from high-throughput screening: insights to unveil inhibitors in chemical databases

scientific article published on 28 February 2013

Drug Discovery with Novel Chemical Libraries

article

Drug Repurposing for Epigenetic Targets Guided by Computational Methods

article

Effects of cyclic lipodepsipeptide structural modulation on stability, antibacterial activity, and human cell toxicity

scientific article published on 5 March 2012

Expanding the Structural Diversity of DNA Methyltransferase Inhibitors

scientific article published on 27 December 2020

Expanding the medicinally relevant chemical space with compound libraries

scientific article

Exploration of Target Synergy in Cancer Treatment by Cell-Based Screening Assay and Network Propagation Analysis

scientific article published on 01 May 2019

Exploring the chemical space of peptides for drug discovery: a focus on linear and cyclic penta-peptides

scientific article published on 14 February 2018

Extended Connectivity Interaction Features: Improving Binding Affinity Prediction Through Chemical Description

scientific article published on 23 November 2020

Finding Constellations in Chemical Space Through Core Analysis

scientific article published on 16 July 2019

Flavonoids as Putative Epi-Modulators: Insight into Their Binding Mode with BRD4 Bromodomains Using Molecular Docking and Dynamics

scientific article published on 23 July 2018

Flavonoids as Putative epi-modulators: Insights into their Binding Mode with BRD4 Bromodomain using Molecular Docking and Dynamics

Fragment Library of Natural Products and Compound Databases for Drug Discovery

scientific article published on 06 November 2020

From Qualitative to Quantitative Analysis of Activity and Property Landscapes

scientific article published on 18 November 2020

From flamingo dance to (desirable) drug discovery: a nature-inspired approach

scientific article

Functional group and diversity analysis of BIOFACQUIM: A Mexican natural product database

scientific article published on 10 December 2019

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

scholarly article in RSC Advances, vol. 7 no. 2, 2017

Homology modeling, docking and structure-based pharmacophore of inhibitors of DNA methyltransferase ⬇️

scientific article published on June 10, 2011

How to recognize and workaround pitfalls in QSAR studies: a critical review

scientific article published on January 2009

Identifying Activity Cliff Generators of PPAR Ligands Using SAS Maps

scientific article published on 14 November 2012

In Silico ADME/Tox Profiling of Natural Products: A Focus on BIOFACQUIM

scientific article published on 25 June 2020

In search of AKT kinase inhibitors as anticancer agents: structure-based design, docking, and molecular dynamics studies of 2,4,6-trisubstituted pyridines.

scientific article published on 2 February 2017

In silico tools to study molecular targets of neglected diseases: inhibition of TcSir2rp3, an epigenetic enzyme of Trypanosoma cruzi

scientific article published on 25 June 2020

Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis‐Diazacyclic Libraries ⬇️

scientific article published on March 1, 2011

Informatics for Chemistry, Biology, and Biomedical Sciences

scientific article published on 31 December 2020

Inhibitors of DNA Methyltransferases From Natural Sources: A Computational Perspective

scholarly article by Fernanda I Saldívar-González et al published 2018 in Frontiers in Pharmacology

Inhibitors of DNA Methyltransferases: Insights from Computational Studies ⬇️

scientific article published on January 1, 2012

Insights from pharmacological similarity of epigenetic targets in epipolypharmacology.

scientific article published on 13 October 2017

Integrating virtual screening and combinatorial chemistry for accelerated drug discovery.

scientific article

Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components

scientific article published on 15 July 2020

MOLECULAR SIMILARITY ANALYSIS

article

Metronidazole and Secnidazole Carbamates: Synthesis, Antiprotozoal Activity, and Molecular Dynamics Studies

scientific article published on 12 February 2020

Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

scientific article published on 13 August 2013

Molecular modeling and virtual screening of DNA methyltransferase inhibitors

scientific article published on January 2013

Molecular modeling of inhibitors of human DNA methyltransferase with a crystal structure: discovery of a novel DNMT1 inhibitor

scientific article published on January 2012

Molecular modeling studies of the novel inhibitors of DNA methyltransferases SGI-1027 and CBC12: implications for the mechanism of inhibition of DNMTs

scientific article

Molecular scaffold analysis of natural products databases in the public domain

scientific article

Multitarget structure-activity relationships characterized by activity-difference maps and consensus similarity measure

scientific article published on 29 August 2011

Nanaomycin A Selectively Inhibits DNMT3B and Reactivates Silenced Tumor Suppressor Genes in Human Cancer Cells ⬇️

scientific article published on September 10, 2010

New Approaches for the Discovery of Pharmacologically-Active Natural Compounds

scientific article published on 23 March 2019

On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?

scientific article

Open chemoinformatic resources to explore the structure, properties and chemical space of molecules

scholarly article in RSC Advances, vol. 7 no. 85, 2017

Parallel synthesis of novel antitumor agents: 1,2,3-triazoles bearing biologically active sulfonamide moiety and their 3D-QSAR.

scientific article published on 10 July 2011

Platform for Unified Molecular Analysis: PUMA.

scientific article

Preface

Progress in the Visualization and Mining of Chemical and Target Spaces.

scientific article

Protein-Protein Interaction Modulators for Epigenetic Therapies.

scientific article published on 25 July 2017

Rapid scanning structure-activity relationships in combinatorial data sets: identification of activity switches

scientific article

Rationality over fashion and hype in drug design

scientific article published on 18 May 2021

Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking.

scientific article published on 21 February 2014

Reaching for the bright StARs in chemical space

scientific article published on 23 September 2019

Recent progress on cheminformatics approaches to epigenetic drug discovery

scientific article published on 30 September 2020

Recognizing pitfalls in virtual screening: a critical review

scientific article

Resveratrol-salicylate derivatives as selective DNMT3 inhibitors and anticancer agents.

scientific article

Scaffold Diversity of Fungal Metabolites

scientific article

Scanning Structure–Activity Relationships with Structure–Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches ⬇️

scientific article published on 04 October 2012

Selective agonists and antagonists of formylpeptide receptors: duplex flow cytometry and mixture-based positional scanning libraries

scientific article

Shifting from the single to the multitarget paradigm in drug discovery

scientific article

Single Nucleotide Polymorphisms in the Promoter Region of the E-cadherin Gene in Gastric Cancer: Case-Control Study in a Young Mexican Population

article

Software and Online Resources: Perspectives and Potential Applications

Statistical correlation of nonconservative substitutions of HIV gp41 variable amino acid residues with the R5X4 HIV-1 phenotype.

scientific article published on 16 February 2016

Statistical-based database fingerprint: chemical space dependent representation of compound databases

scientific article published on 22 November 2018

Synthesis and biochemical evaluation of δ(2)-isoxazoline derivatives as DNA methyltransferase 1 inhibitors

scientific article published on 7 October 2011

Synthesis of 2-{2-[(α/β-naphthalen-1-ylsulfonyl)amino]-1,3-thiazol-4-yl} acetamides with 11β-hydroxysteroid dehydrogenase inhibition and in combo antidiabetic activities

scientific article published on 08 January 2014

Synthesis of NSC 106084 and NSC 14778 and evaluation of their DNMT inhibitory activity

scientific article published on 22 January 2019

Synthesis of covalent bonding MWCNT-oligoethylene linezolid conjugates and their antibacterial activity against bacterial strains

scientific article published on 31 August 2021

Synthesis, Screening and in silico Simulations of Anti-Parasitic Propamidine/Benzimidazole Derivatives.

scientific article published on 11 August 2016

Synthesis, in vitro and in silico screening of ethyl 2-(6-substituted benzo[d]thiazol-2-ylamino)-2-oxoacetates as protein-tyrosine phosphatase 1B inhibitors

scientific article published on 26 April 2012

Synthesis, in vitro and in silico studies of a PPARγ and GLUT-4 modulator with hypoglycemic effect

scientific article published on 01 August 2014

Systematic Extraction of Analogue Series from Large Compound Collections Using a New Computational Compound-Core Relationship Method

scientific article published on 14 January 2019

Systematic characterization of structure-activity relationships and ADMET compliance: a case study

scientific article published on 11 April 2013

Systematic mining of generally recognized as safe (GRAS) flavor chemicals for bioactive compounds

scientific article published on 24 July 2013

Systematic search for benzimidazole compounds and derivatives with antileishmanial effects.

scientific article

The Acid/Base Profile of a Large Food Chemical Database

scientific article published on 12 March 2019

The Road Ahead of the Epi-Informatics Field

article

The impact of chemoinformatics on drug discovery in the pharmaceutical industry

scientific article published on 22 January 2020

The interplay between molecular modeling and chemoinformatics to characterize protein-ligand and protein-protein interactions landscapes for drug discovery

scientific article

The many roles of molecular complexity in drug discovery

scientific article

Toward an efficient approach to identify molecular scaffolds possessing selective or promiscuous compounds

scientific article

Toward drug repurposing in epigenetics: olsalazine as a hypomethylating compound active in a cellular context

scientific article published on 31 January 2014

Towards a systematic characterization of the antiprotozoal activity landscape of benzimidazole derivatives ⬇️

scientific article published on September 15, 2010

Towards a unified Latin American Natural Products Database: LANaPD

scientific article published on 19 June 2020

Towards the identification of the binding site of benzimidazoles to β-tubulin of Trichinella spiralis: insights from computational and experimental data.

scientific article

Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach

scientific article published on 14 February 2020

Trimethylaurintricarboxylic acid inhibits human DNA methyltransferase 1: insights from enzymatic and molecular modeling studies ⬇️

scientific article published on July 30, 2011

Vasorelaxant activity of some structurally related triterpenic acids from Phoradendron reichenbachianum (Viscaceae) mainly by NO production: ex vivo and in silico studies

scientific article published on 29 May 2012

Visualization of molecular fingerprints.

scientific article

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