Lista de obras - Alfonso T García-Sosa - Dominio Público Uruguay

Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones ⬇️

artículo científico publicado en 2020

Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets

scientific article published on 05 May 2016

Benford's law in medicinal chemistry: Implications for drug design

artículo científico publicado en 2019

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints

artículo científico publicado en 2018

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.

artículo científico publicado en 2017

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6

scientific article published on 28 December 2019

Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets.

artículo científico publicado en 2017

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Cobalt Complex with Thiazole-Based Ligand as New Quorum Quencher, Biofilm Inhibitor and Virulence Attenuator

scientific article published on 08 June 2018

Combined approach using ligand efficiency, cross-docking, and antitarget hits for wild-type and drug-resistant Y181C HIV-1 reverse transcriptase.

artículo científico publicado en 2011

Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category.

artículo científico publicado en 2018

Design of multi-binding-site inhibitors, ligand efficiency, and consensus screening of avian influenza H5N1 wild-type neuraminidase and of the oseltamivir-resistant H274Y variant

artículo científico publicado en 2008

Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.

artículo científico publicado en 2016

Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual Libraries

artículo científico publicado en 2018

Disease-Specific Differentiation Between Drugs and Non-Drugs Using Principal Component Analysis of Their Molecular Descriptor Space.

artículo científico publicado en 2012

Drug efficiency indices for improvement of molecular docking scoring functions.

artículo científico publicado en 2010

DrugLogit: logistic discrimination between drugs and nondrugs including disease-specificity by assigning probabilities based on molecular properties.

artículo científico publicado en 2012

Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology1 ⬇️

artículo científico publicado el 27 de marzo de 2013

Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation

scientific article published on 18 February 2019

Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex.

artículo científico publicado en 2010

Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies.

artículo científico publicado en 2013

Improving the use of ranking in virtual screening against HIV-1 integrase with triangular numbers and including ligand profiling with antitargets.

artículo científico publicado en 2014

Including tightly-bound water molecules in de novo drug design. Exemplification through the in silico generation of poly(ADP-ribose)polymerase ligands.

artículo científico publicado en 2005

Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands

artículo científico publicado en 2018

Molecular Property Filters Describing Pharmacokinetics and Drug Binding ⬇️

artículo científico publicado el 1 de enero de 2012

Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling

artículo científico publicado en 2016

Optimization of in vivo DNA delivery with NickFect peptide vectors

artículo científico publicado en 2016

Peptide-ligand binding modeling of siRNA with cell-penetrating peptides.

artículo científico publicado en 2014

Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin.

artículo científico publicado en 2018

Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and Studies

scientific article published on 03 July 2018

Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A

artículo científico publicado en 2005

Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition

artículo científico publicado en 2019

Structure-based calculation of drug efficiency indices.

artículo científico publicado en 2007

Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets

artículo científico publicado en 2019

The Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major may be Involved in the Resistance to Drugs such as Paromomycin

scientific article published on 11 November 2019

The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors.

artículo científico publicado en 2005

The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models.

artículo científico publicado en 2004

Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure.

artículo científico publicado en 2015

Lista de obras de Alfonso T García-Sosa

Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones ⬇️

Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets

Benford's law in medicinal chemistry: Implications for drug design

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6

Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets.

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Cobalt Complex with Thiazole-Based Ligand as New Quorum Quencher, Biofilm Inhibitor and Virulence Attenuator

Combined approach using ligand efficiency, cross-docking, and antitarget hits for wild-type and drug-resistant Y181C HIV-1 reverse transcriptase.

Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category.

Design of multi-binding-site inhibitors, ligand efficiency, and consensus screening of avian influenza H5N1 wild-type neuraminidase and of the oseltamivir-resistant H274Y variant

Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.

Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual Libraries

Disease-Specific Differentiation Between Drugs and Non-Drugs Using Principal Component Analysis of Their Molecular Descriptor Space.

Drug efficiency indices for improvement of molecular docking scoring functions.

DrugLogit: logistic discrimination between drugs and nondrugs including disease-specificity by assigning probabilities based on molecular properties.

Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology1 ⬇️

Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation

Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex.

Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies.

Improving the use of ranking in virtual screening against HIV-1 integrase with triangular numbers and including ligand profiling with antitargets.

Including tightly-bound water molecules in de novo drug design. Exemplification through the in silico generation of poly(ADP-ribose)polymerase ligands.

Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands

Molecular Property Filters Describing Pharmacokinetics and Drug Binding ⬇️

Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling

Optimization of in vivo DNA delivery with NickFect peptide vectors

Peptide-ligand binding modeling of siRNA with cell-penetrating peptides.

Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin.

Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and Studies

Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A

Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition

Structure-based calculation of drug efficiency indices.

Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets

The Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major may be Involved in the Resistance to Drugs such as Paromomycin

The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors.

The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models.

Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure.