Vito Spadavecchio 's repositories
shannon-entropy
Recovery of active molecules from larger dataset using shannon entropy as selection metric
BayesianOptimization
A Python implementation of global optimization with gaussian processes.
chemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
crem
CReM: chemically reasonable mutations framework
DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
keras-molecules
Autoencoder network for learning a continuous representation of molecular structures.
Maximize_Entropy
Selects subset of molecules from set that meets bit diversity requirements
TargetID
Target Identification Workflow using CHEMBL Naive Bayes approach
OSM4
OSM4 Predictions, Round 2
OSM4_Predictions
Predictions Only
OSM_S4
S4 predictions for OSM
perses
Experiments with expanded ensembles to explore chemical space
PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
PyDESeq2
A Python implementation of the DESeq2 pipeline for bulk RNA-seq DEA.
Series4_PredictiveModel
Can we Predict Active Compounds in OSM Series 4?
sfi
An implementation of the Solubility Forecast Index (SFI)
TankBind
Open source code for TankBind. Galixir Tenchnologies