List of works - Maykel Cruz-Monteagudo

3D-MEDNEs: an alternative "in silico" technique for chemical research in toxicology. 2. quantitative proteome-toxicity relationships (QPTR) based on mass spectrum spiral entropy.

scientific article published on 8 February 2008

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

scientific article published on 20 February 2014

Application of desirability-based multi(bi)-objective optimization in the design of selective arylpiperazine derivates for the 5-HT1A serotonin receptor.

scientific article published on 18 September 2009

Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold.

scientific article

Chemoinformatics profiling of ionic liquids--automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification

scientific article published on 25 September 2013

Chemoinformatics profiling of ionic liquids--uncovering structure-cytotoxicity relationships with network-like similarity graphs

scientific article

Chemometrics for QSAR with low sequence homology: Mycobacterial promoter sequences recognition with 2D-RNA entropies

Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity.

scientific article

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems.

scientific article published in August 2007

Computational modeling tools for the design of potent antimalarial bisbenzamidines: overcoming the antimalarial potential of pentamidine

scientific article published on 18 May 2007

Consensus strategy in genes prioritization and combined bioinformatics analysis for preeclampsia pathogenesis

scientific article published on 08 August 2017

Desirability-based methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries

scientific article

Desirability-based multi-criteria virtual screening of selective antimicrobial cyclic β-hairpin cationic peptidomimetics

scientific article published in January 2013

Desirability-based multi-objective QSAR in drug discovery

scientific article published on September 2012

Desirability-based multiobjective optimization for global QSAR studies: application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles

scientific article

Editorial[Hot Topic ; Special Issue: Multi-Criteria Approaches in Computer-Aided Drug Discovery]

scientific article published on 01 September 2012

Efficient and biologically relevant consensus strategy for Parkinson's disease gene prioritization.

scientific article

Evolutionary computation and QSAR research

scientific article

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

scientific article

Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands

scientific article

Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.

scientific article

Global antifungal profile optimization of chlorophenyl derivatives against Botrytis cinerea and Colletotrichum gloeosporioides

scientific article

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands

scientific article published on 10 September 2015

Jointly handling potency and toxicity of antimicrobial peptidomimetics by simple rules from desirability theory and chemoinformatics.

scientific article published on 9 December 2011

Multi-target QSPR assemble of a Complex Network for the distribution of chemicals to biphasic systems and biological tissues

Multidimensional drug design: simultaneous analysis of binding and relative efficacy profiles of N(6)-substituted-4'-thioadenosines A3 adenosine receptor agonists

scientific article

Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

scientific article

Predicting multiple drugs side effects with a general drug-target interaction thermodynamic Markov model.

scientific article published in February 2005

Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking

scientific article

Probing the Hypothesis of SAR Continuity Restoration by the Removal of Activity Cliffs Generators in QSAR.

scientific article published on 9 May 2016

QSAR for anti-RNA-virus activity, synthesis, and assay of anti-RSV carbonucleosides given a unified representation of spectral moments, quadratic, and topologic indices.

scientific article published in March 2005

Quantitative Proteome-Property Relationships (QPPRs). Part 1: finding biomarkers of organic drugs with mean Markov connectivity indices of spiral networks of blood mass spectra.

scientific article published on 5 October 2008

Recent advances on QSAR-based profiling of agonist and antagonist A3 adenosine receptor ligands

scientific article published on January 2013

Simple stochastic fingerprints towards mathematical modeling in biology and medicine 2. Unifying Markov model for drugs side effects.

scientific article published on 18 July 2006

Simple stochastic fingerprints towards mathematical modeling in biology and medicine. 3. Ocular irritability classification model.

scientific article published on 25 July 2006

Stochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case

article

Systemic QSAR and phenotypic virtual screening: chasing butterflies in drug discovery

scientific article published on 5 March 2017

Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance?

scientific article published on 27 March 2014

Unified drug-target interaction thermodynamic Markov model using stochastic entropies to predict multiple drugs side effects.

scientific article published on 13 June 2005

Unravelling the relationship between protein sequence and low-complexity regions entropies: Interactome implications

scientific article published on 08 July 2015

List of works by Maykel Cruz-Monteagudo

3D-MEDNEs: an alternative "in silico" technique for chemical research in toxicology. 2. quantitative proteome-toxicity relationships (QPTR) based on mass spectrum spiral entropy.

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

Application of desirability-based multi(bi)-objective optimization in the design of selective arylpiperazine derivates for the 5-HT1A serotonin receptor.

Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold.

Chemoinformatics profiling of ionic liquids--automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification

Chemoinformatics profiling of ionic liquids--uncovering structure-cytotoxicity relationships with network-like similarity graphs

Chemometrics for QSAR with low sequence homology: Mycobacterial promoter sequences recognition with 2D-RNA entropies

Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity.

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems.

Computational modeling tools for the design of potent antimalarial bisbenzamidines: overcoming the antimalarial potential of pentamidine

Consensus strategy in genes prioritization and combined bioinformatics analysis for preeclampsia pathogenesis

Desirability-based methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries

Desirability-based multi-criteria virtual screening of selective antimicrobial cyclic β-hairpin cationic peptidomimetics

Desirability-based multi-objective QSAR in drug discovery

Desirability-based multiobjective optimization for global QSAR studies: application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles

Editorial[Hot Topic ; Special Issue: Multi-Criteria Approaches in Computer-Aided Drug Discovery]

Efficient and biologically relevant consensus strategy for Parkinson's disease gene prioritization.

Evolutionary computation and QSAR research

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

Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands

Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.

Global antifungal profile optimization of chlorophenyl derivatives against Botrytis cinerea and Colletotrichum gloeosporioides

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands

Jointly handling potency and toxicity of antimicrobial peptidomimetics by simple rules from desirability theory and chemoinformatics.

Multi-target QSPR assemble of a Complex Network for the distribution of chemicals to biphasic systems and biological tissues

Multidimensional drug design: simultaneous analysis of binding and relative efficacy profiles of N(6)-substituted-4'-thioadenosines A3 adenosine receptor agonists

Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

Predicting multiple drugs side effects with a general drug-target interaction thermodynamic Markov model.

Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking

Probing the Hypothesis of SAR Continuity Restoration by the Removal of Activity Cliffs Generators in QSAR.

QSAR for anti-RNA-virus activity, synthesis, and assay of anti-RSV carbonucleosides given a unified representation of spectral moments, quadratic, and topologic indices.

Quantitative Proteome-Property Relationships (QPPRs). Part 1: finding biomarkers of organic drugs with mean Markov connectivity indices of spiral networks of blood mass spectra.

Recent advances on QSAR-based profiling of agonist and antagonist A3 adenosine receptor ligands

Simple stochastic fingerprints towards mathematical modeling in biology and medicine 2. Unifying Markov model for drugs side effects.

Simple stochastic fingerprints towards mathematical modeling in biology and medicine. 3. Ocular irritability classification model.

Stochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case

Systemic QSAR and phenotypic virtual screening: chasing butterflies in drug discovery

Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance?

Unified drug-target interaction thermodynamic Markov model using stochastic entropies to predict multiple drugs side effects.

Unravelling the relationship between protein sequence and low-complexity regions entropies: Interactome implications