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Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex.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.Drug efficiency indices for improvement of molecular docking scoring functions.Improving the use of ranking in virtual screening against HIV-1 integrase with triangular numbers and including ligand profiling with antitargets.Disease-Specific Differentiation Between Drugs and Non-Drugs Using Principal Component Analysis of Their Molecular Descriptor Space.Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling.Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets.Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.Peptide-ligand binding modeling of siRNA with cell-penetrating peptides.The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models.Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies.Optimization of in vivo DNA delivery with NickFect peptide vectors.DrugLogit: logistic discrimination between drugs and nondrugs including disease-specificity by assigning probabilities based on molecular properties.Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.Structure-based calculation of drug efficiency indices.The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors.Including tightly-bound water molecules in de novo drug design. Exemplification through the in silico generation of poly(ADP-ribose)polymerase ligands.Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure.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.Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin.Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual LibrariesMolecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule LigandsEditorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological EvaluationSelenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and StudiesCobalt Complex with Thiazole-Based Ligand as New Quorum Quencher, Biofilm Inhibitor and Virulence AttenuatorBest Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics EndpointsArginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-TargetsSerotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype ASynthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-TargetsCoMPARA: Collaborative Modeling Project for Androgen Receptor ActivityBenford's law in medicinal chemistry: Implications for drug designThe Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major may be Involved in the Resistance to Drugs such as ParomomycinStructural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibitionBreakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones
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P50
description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Alfonso T García-Sosa
@ast
Alfonso T García-Sosa
@en
Alfonso T García-Sosa
@es
Alfonso T García-Sosa
@nl
type
label
Alfonso T García-Sosa
@ast
Alfonso T García-Sosa
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Alfonso T García-Sosa
@es
Alfonso T García-Sosa
@nl
prefLabel
Alfonso T García-Sosa
@ast
Alfonso T García-Sosa
@en
Alfonso T García-Sosa
@es
Alfonso T García-Sosa
@nl
P108
P106
P1153
22953501800
P21
P2456
P31
P496
0000-0003-0542-4446