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admet_ai

Training and prediction scripts for Chemprop models trained on ADMET datasets

biobb_wf_ligand_parameterization

This tutorial aims to illustrate the process of ligand parameterization for a small molecule, step by step, using the BioExcel Building Blocks library (biobb).

bittersweet

chemprop

Message Passing Neural Networks for Molecule Property Prediction

ddgun

predict stability change upon mutation

decoyfinder

A tool that helps finding decoy molecules for a given target, provided a set of active molecules.

deeppocket

Ligand Binding Site detection using Deep Learning

efficient-evolution

Efficient evolution from protein language models

esm

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

fdog

Feature-aware Directed OrtholoG search

foldseek

Foldseek enables fast and sensitive comparisons of large structure sets.

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation.

ml-training

12 weeks, 26 lessons, 52 quizzes, classic Machine Learning for all

mpnn-classifier

neuralplexer

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

proteinfer

Deep networks for protein functional inference

pyrmd

AI-powered Virtual Screening

rasp

vsflow