gmseabra
Computational chemist, at the UF's Department of Medicinal Chemistry & CNPD3, applying molecular modeling and simulation to Structure-Based Drug Design.
University of FloridaGainesville, FL
Pinned Repositories
AmberMdPrep
Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.
CHEM-BERT
pre-training BERT with molecular data
DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
elion
GENTRL
Generative Tensorial Reinforcement Learning (GENTRL) model
hello-world
My first git repository
IntroAIPharma
MTase
Calculations on the generation of new Dengue MTase inhibitors using ReLeaSE
scscore
gmseabra's Repositories
gmseabra/MTase
Calculations on the generation of new Dengue MTase inhibitors using ReLeaSE
gmseabra/elion
gmseabra/scscore
gmseabra/AmberMdPrep
Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.
gmseabra/CHEM-BERT
pre-training BERT with molecular data
gmseabra/DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
gmseabra/GENTRL
Generative Tensorial Reinforcement Learning (GENTRL) model
gmseabra/hello-world
My first git repository
gmseabra/IntroAIPharma
gmseabra/lasr
Files for the LasR simulations and dockings
gmseabra/mergepdf
A small script to merge pdf files. I personally use it to add the SI at the end of a paper.
gmseabra/IntroCheminf
An Introduction to Cheminformatics Using RDKit
gmseabra/MolDB-Exploration
An introduction to molecular databases manipulation and filtering, with RDKit and ChEMBL.
gmseabra/MolDB-Screening
An introduction to ML-guided screening of molecular databases
gmseabra/python-cheatsheet
Comprehensive Python Cheatsheet
gmseabra/rdkit
The official sources for the RDKit library
gmseabra/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
gmseabra/remd-temperature-generator
Temperature generator for Replica Exchange MD simulations
gmseabra/SHMO
Simple Huckel Molecular Orbital Solver
gmseabra/Spoon-Knife
This repo is for demonstration purposes only.