Prof. Dr. André Silva Pimentel
Associate Professor | Researcher | Computational Chemist
About
Positions
Research
Group
Publications
Profiles
Teaching
Contact
About Me
Welcome to my personal academic website.
I am Prof. Dr. André Silva Pimentel , a researcher working at the interface of:
Computational Chemistry
Artificial Intelligence in Chemistry
Molecular Modeling and Simulation
Drug Discovery
Bioinformatics
Scientific Publishing
My research focuses on developing computational and data-driven approaches to understand molecular systems and accelerate scientific drug discovery.
Academic Positions
Associate Professor, Pontifical Catholic University of Rio de Janeiro (PUC-Rio)
Researcher, Department of Chemistry
Guest Editor, Discover Chemistry – Advances in Digital Chemical Discovery
Coordinator of Research Projects in Computational Chemistry and Artificial Intelligence
Awards and Recognition
Cientista do Nosso Estado – FAPERJ
Pesquisador de Produtividade em Pesquisa 2 – CNPq
Member of INCT Oncologia Translacional e Terapia Gênica (INCT OncoTTGen)
Research Interests
Computational Chemistry
Molecular Dynamics Simulations
Enhanced Sampling
Molecular Modeling
Drug Design
Digital Chemical Discovery
Artificial Intelligence
Machine Learning for Chemical Data
Deep Learning
Explainable AI
Generative AI for Molecular Design
Bio(Chem)informatics
Small Bioactive Molecules
Protein Structure Prediction
Peptide Therapeutics
RNA Therapeutics
Interest on Health Issues
Cancer
ADHD
Alzheimer's Disease
Current Research Topics
AI-assisted Drug Discovery
Explainable Machine Learning Models
Molecular Dynamics of Amyloid Aggregation
Peptide Classification Using Deep Learning
Prediction of Adverse Drug Effects
Computational Toxicology
Blood-Brain Barrier Prediction
Structural Alerts
pIC50 Prediction Models
ABC Efflux Pumps
Telomerase Inhibitors
Research Group
Felipe Rodrigues de Souza (Postdoctoral Researcher)
Rayla Kelly Magalhães Costa (PhD Student)
Rudielson dos Santos Silva (PhD Student)
Marcelo Guilherme Silva de Albuquerque (Master Student)
Marina Damazo (Master Student)
Gabriel Seuffetelles Purificação (Master Student)
Olalekan Adeola Ogunlade (Master Student)
Maria Carolina Jorge A. Schneider (Undergraduate Student)
Barbara Saraiva de Souza (Undergraduate Student)
Selected Publications
Complete publication list:
CV Lattes
Teaching
Physical Chemistry
Computational Chemistry
Artificial Intelligence
Scientific Programming (Python)
Drug Design
Selected Skills
Programming
Python
PyTorch
TensorFlow
Keras
Scikit-Learn
SHAP
LIME
Anchor
Computational Tools
GROMACS
AMBER
Gaussian
AutoDock
VMD
Quote
"Science advances through curiosity, rigor, and collaboration."
