Name: Francesca Grisoni
Type: User
Company: TU/e
Bio: Assistant Professor at Eindhoven University of Technology | artificial intelligence & chemoinformatics for drug design and discovery.
Twitter: fra_grisoni
Location: Eindhoven, The Netherlands
Blog: https://molecularmachinelearning.com/
Francesca Grisoni's Projects
Machine learning guided association of adverse drug reactions with in vitro off-target pharmacology
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
Awesome free machine learning and AI courses with video lectures.
Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
Biomagnification Prediction project
rdkit_cats2d
MATLAB utility to switch between Anaconda environments
Code for "De novo molecular design with chemical language models"
get the bibtex string given a doi
Fréchet ChemNet Distance: A quality measure for generative models for molecules
Materials for the International School of Chemometrics 2021
Python package for peptide sequence generation, peptide descriptor calculation and sequence analysis.
A PyTorch implementation of the Transformer model from "Attention Is All You Need".
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
Code to perform scaffold hopping and virtual screening using WHALES descriptors.
An implementation of Delaney's ESOL method using the RDKit
This is the supporting code for the paper «Generating customized compound libraries for drug discovery with machine intelligence».
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors