alexismolinamr,Alexis Molina,github

Hi there 👋

I'm an AI specialist doing research at the Barcelona Supercomputing Center and developing cool stuff at Nostrum Biodiscovery. I work on the verge of AI and biology trying to tackle a wide range of problems on the fields of drug discovery and design and enzyme engineering. Machine and deep learning techniques and their applications in biology and healthcare are my main interests but I also enjoy teaching and writing articles for scientific communication!

Currently...

... working on scoring functions for ligand using algebraic graphs and AI 💻
... ligand property predictions ♦️
... and also on generative models for de novo drug and enzyme design 💊
... sequence-based PPI predictions 🔀

Alexis Molina's Projects

adaptivepele

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

al-folio

A beautiful, simple, clean, and responsive Jekyll theme for academics

bindpredgnn

Implementation of a Graph Neural Networks for binding affinity/energy prediction.

medimagegan

This repository contains an implementation of a DCGAN and a SNGAN for image generation. More precisely, it is dedicated to artificial image synthesis in the context of medical imaging data.

pdb_to_fasta

get a fasta sequence file from a pdb

peleai

Create scoring functions from simulation data.

radimod

Repository for ab initio 3D modeling. Using information extraced from ArchDBmap and RADI and passing it into Modeller this set of scripts allow to create protein models just form sequence information.

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