Name: Gustavo Seabra
Type: User
Company: University of Florida
Bio: Computational chemist, at the UF's Department of Medicinal Chemistry & CNPD3, applying molecular modeling and simulation to Structure-Based Drug Design.
Twitter: gmseabra
Location: Gainesville, FL
Blog: https://pharmacy.ufl.edu/profile/seabra-gustavo/
Gustavo Seabra's Projects
Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.
pre-training BERT with molecular data
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
Generative Tensorial Reinforcement Learning (GENTRL) model
My first git repository
An Introduction to Cheminformatics Using RDKit
Files for the LasR simulations and dockings
A small script to merge pdf files. I personally use it to add the SI at the end of a paper.
An introduction to molecular databases manipulation and filtering, with RDKit and ChEMBL.
Calculations on the generation of new Dengue MTase inhibitors using ReLeaSE
Comprehensive Python Cheatsheet
The official sources for the RDKit library
Deep Reinforcement Learning for de-novo Drug Design
Temperature generator for Replica Exchange MD simulations
Simple Huckel Molecular Orbital Solver
This repo is for demonstration purposes only.