List of works - Yunierkis Pérez-Castillo

A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing

scientific article published on 22 November 2020

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

scientific article published on 8 February 2018

A putative antimicrobial peptide from Hymenoptera in the megaplasmid pSCL4 of ATCC 27064 reveals a singular case of horizontal gene transfer with potential applications ⬇️

article

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

scientific article published on 20 February 2014

Alkyl and Aryl Derivatives Based on p-Coumaric Acid Modification and Inhibitory Action against Leishmania braziliensis and Plasmodium falciparum

scientific article published on 11 July 2020

An alignment-free approach for eukaryotic ITS2 annotation and phylogenetic inference

scientific article

Bioactivity and Molecular Docking Studies of Derivatives from Cinnamic and Benzoic Acids

scientific article published on 21 May 2020

Cell fishing: A similarity based approach and machine learning strategy for multiple cell lines-compound sensitivity prediction

scientific article published on 07 October 2019

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

scientific article

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

scientific article published on 06 September 2019

Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices.

scientific article

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

scientific article published on 08 August 2017

Cytotoxic and Antifungal Amides Derived from Ferulic Acid: Molecular Docking and Mechanism of Action

scientific article published on 01 November 2021

Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease

scientific article published on 06 November 2020

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

scientific article

Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity

scientific article published on 01 January 2019

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

GA(M)E-QSAR: a novel, fully automatic genetic-algorithm-(meta)-ensembles approach for binary classification in ligand-based drug design.

scientific article published on 28 August 2012

Gene prioritization, communality analysis, networking and metabolic integrated pathway to better understand breast cancer pathogenesis

scientific article published in Scientific Reports

HP-Lattice QSAR for dynein proteins: experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence.

scientific article

LEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: Theory and validation by QSARs

scientific article published on 04 October 2019

Larvicidal Activity of Cinnamic Acid Derivatives: Investigating Alternative Products for <i>Aedes aegypti</i> L. Control

scientific article published on 24 December 2020

Molecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling

scientific article published on 23 April 2011

NFBTA: A Potent Cytotoxic Agent against Glioblastoma

scientific article published on 29 June 2019

OncoOmics approaches to reveal essential genes in breast cancer: a panoramic view from pathogenesis to precision medicine

scientific article published on 24 March 2020

Prediction of breast cancer proteins involved in immunotherapy, metastasis, and RNA-binding using molecular descriptors and artificial neural networks

scientific article published on 22 May 2020

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

scientific article published on 9 May 2016

Quinolinecarboxamides Inhibit the Replication of the Bovine Viral Diarrhea Virus by Targeting a Hot Spot for the Inhibition of Pestivirus Replication in the RNA-Dependent RNA Polymerase

scientific article published on 12 March 2020

SARS-CoV-2, an evolutionary perspective of interaction with human ACE2 reveals undiscovered amino acids necessary for complex stability

scientific article (preprint)

SARS‐CoV‐2, an evolutionary perspective of interaction with human ACE2 reveals undiscovered amino acids necessary for complex stability

scientific article published on 15 April 2020

ShadowCaster: Compositional Methods under the Shadow of Phylogenetic Models to Detect Horizontal Gene Transfers in Prokaryotes

scientific article published on 07 July 2020

Synthesis and study of a series of 3-arylcoumarins as potent and selective monoamine oxidase B inhibitors

scientific article published on 29 September 2011

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

scientific article published on 5 March 2017

TI2BioP: Topological Indices to BioPolymers. Its practical use to unravel cryptic bacteriocin-like domains.

scientific article published on 19 June 2010

The dilemma of bacterial expansins evolution. The unusual case of Streptomyces acidiscabies and Kutzneria sp. 744

scientific article published on 04 November 2018

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

Trypanocidal Mechanism of Action and in silico Studies of p-Coumaric Acid Derivatives

scientific article published on 25 November 2019

List of works by Yunierkis Pérez-Castillo

A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

A putative antimicrobial peptide from Hymenoptera in the megaplasmid pSCL4 of ATCC 27064 reveals a singular case of horizontal gene transfer with potential applications ⬇️

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

Alkyl and Aryl Derivatives Based on p-Coumaric Acid Modification and Inhibitory Action against Leishmania braziliensis and Plasmodium falciparum

An alignment-free approach for eukaryotic ITS2 annotation and phylogenetic inference

Bioactivity and Molecular Docking Studies of Derivatives from Cinnamic and Benzoic Acids

Cell fishing: A similarity based approach and machine learning strategy for multiple cell lines-compound sensitivity prediction

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

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices.

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

Cytotoxic and Antifungal Amides Derived from Ferulic Acid: Molecular Docking and Mechanism of Action

Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease

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

Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity

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

GA(M)E-QSAR: a novel, fully automatic genetic-algorithm-(meta)-ensembles approach for binary classification in ligand-based drug design.

Gene prioritization, communality analysis, networking and metabolic integrated pathway to better understand breast cancer pathogenesis

HP-Lattice QSAR for dynein proteins: experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence.

LEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: Theory and validation by QSARs

Larvicidal Activity of Cinnamic Acid Derivatives: Investigating Alternative Products for <i>Aedes aegypti</i> L. Control

Molecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling

NFBTA: A Potent Cytotoxic Agent against Glioblastoma

OncoOmics approaches to reveal essential genes in breast cancer: a panoramic view from pathogenesis to precision medicine

Prediction of breast cancer proteins involved in immunotherapy, metastasis, and RNA-binding using molecular descriptors and artificial neural networks

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

Quinolinecarboxamides Inhibit the Replication of the Bovine Viral Diarrhea Virus by Targeting a Hot Spot for the Inhibition of Pestivirus Replication in the RNA-Dependent RNA Polymerase

SARS-CoV-2, an evolutionary perspective of interaction with human ACE2 reveals undiscovered amino acids necessary for complex stability

SARS‐CoV‐2, an evolutionary perspective of interaction with human ACE2 reveals undiscovered amino acids necessary for complex stability

ShadowCaster: Compositional Methods under the Shadow of Phylogenetic Models to Detect Horizontal Gene Transfers in Prokaryotes

Synthesis and study of a series of 3-arylcoumarins as potent and selective monoamine oxidase B inhibitors

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

TI2BioP: Topological Indices to BioPolymers. Its practical use to unravel cryptic bacteriocin-like domains.

The dilemma of bacterial expansins evolution. The unusual case of Streptomyces acidiscabies and Kutzneria sp. 744

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

Trypanocidal Mechanism of Action and in silico Studies of p-Coumaric Acid Derivatives