A5002140696- Computational Drug Discovery Methods
- Drug Transport and Resistance Mechanisms
- Pharmacological Effects and Toxicity Studies
- Pharmacogenetics and Drug Metabolism
- Drug Solubulity and Delivery Systems
- Epilepsy research and treatment
- Advanced Drug Delivery Systems
- Trypanosoma species research and implications
- Pharmaceutical studies and practices
- Neuroscience and Neuropharmacology Research
- Analytical Chemistry and Chromatography
- Synthesis and Biological Evaluation
- Amino Acid Enzymes and Metabolism
- Research on Leishmaniasis Studies
- Chemical Synthesis and Analysis
- Nanoparticle-Based Drug Delivery
- Biochemical Analysis and Sensing Techniques
- Metabolism and Genetic Disorders
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- Synthesis and biological activity
- Protein Interaction Studies and Fluorescence Analysis
- Bioinformatics and Genomic Networks
- Receptor Mechanisms and Signaling
- Pharmaceutical Economics and Policy
Universidad Nacional de La Plata
2016-2025
Exact Sciences (United States)
2025
Centro Científico Tecnológico - La Plata
2011-2024
Nanyang Technological University
2024
Consejo Nacional de Investigaciones Científicas y Técnicas
2008-2024
Massachusetts Institute of Technology
2024
National Cancer Institute
2024
Biochemistry Research Institute of La Plata
2022
Centro Científico Tecnológico - San Juan
2019-2022
Centro de Investigación y Desarrollo
2017
Multi-target drugs have raised considerable interest in the last decade owing to their advantages treatment of complex diseases and health conditions linked drug resistance issues. Prospective repositioning treat comorbid is an additional, overlooked application multi-target ligands. While medicinal chemists usually rely on some version lock key paradigm design novel therapeutics, modern pharmacology recognizes that mid- long-term effects a given biological system may depend not only...
Artificial intelligence, in particular machine learning (ML), has emerged as a key promising pillar to overcome the high failure rate drug development. Here, we present primer on ML algorithms most commonly used discovery and We also list possible data sources, describe good practices for model development validation, share reproducible example. A companion article will summarize applications of discovery, development, postapproval phase.
The scientific community is working against the clock to arrive at therapeutic interventions treat patients with COVID-19. Among strategies for drug discovery, virtual screening approaches have capacity search potential hits within millions of chemical structures in days, appropriate computing infrastructure. In this article, we first analyzed published research targeting inhibition main protease (Mpro), one most studied targets SARS-CoV-2, by docking-based methods. An alarming finding was...
Introduction: Drug repositioning implies finding new medical uses for existing drugs. It represents a cost-efficient approach, since the indications are built on basis of available information pharmacokinetics, safety and manufacturing. Whereas most pioneering drug repurposing stories arose from serendipitous observations clever exploitation side effects, discovery community has lately addressed initiatives in more systematic manner. Today, middle omics era, we have tools to explore...
Purpose: Optimizing brain bioavailability is highly relevant for the development of drugs targeting central nervous system. Several pharmacokinetic parameters have been used measuring drug in brain. The most biorelevant among them possibly unbound brain-to-plasma partition coefficient, Kp uu,brain,ss , which relates and plasma concentrations under steady-state conditions. In this study, we developed new silico models to predict . Methods: A manually curated 157-compound dataset was compiled...
Cruzipain (Cz) is the major cystein protease of protozoan Trypanosoma cruzi, etiological agent Chagas disease. From a 163 compound data set, 2D-classifier capable identifying Cz inhibitors was obtained and applied in virtual screening campaign on DrugBank database, which compiles FDA-approved investigational drugs. Fifty-four approved drugs were selected as candidates, four acquired tested T. cruzi epimastigotes. Among them, antiparkinsonian antidiabetic drug bromocriptine antiarrhythmic...
Malaria is among the leading causes of death worldwide. The emergence Plasmodium falciparum resistant strains with reduced sensitivity to first line combination therapy and suboptimal responses insecticides used for Anopheles vector management have led renewed interest in novel therapeutic options. Here, we report development validation an ensemble ligand-based computational models capable identifying falcipain-2 inhibitors, their subsequent application virtual screening DrugBank Sweetlead...
The clustering of small molecules implies the organization a group chemical structures into smaller subgroups with similar features. Clustering has important applications to sample datasets or libraries in representative manner (e.g., choose, from virtual screening hit list, chemically diverse subset compounds be submitted experimental confirmation, split training and validation sets when implementing machine learning models). Most strategies for are based on molecular fingerprints...