Stars
CDDLeiden / IMERGE-FEP
Forked from LindeSchoenmaker/IMERGE-FEPTo enumerate combinations of R-groups for a molecule pair and prune down to logical options for FEP intermediates.
Processed / Cleaned Data for Paper Copilot
Companion webpage for the book "Bayesian Optimization" by Roman Garnett
Code for ICML 2024 paper "Learning to Predict Mutational Effects of Protein-Protein Interactions by Microenvironment-aware Hierarchical Prompt Learning"
AlphaFold-initiated replica exchange protein docking
Community-Maintained Version of mordred
deGrootLab / pmx
Forked from dseeliger/pmxToolkit for free-energy calculation setup/analysis and biomolecular structure handling
The Rosetta Bio-macromolecule modeling package.
Protein-ligand structure prediction
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
material for cheminfo tutorial
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
ohuelab / FastLomap
Forked from OpenFreeEnergy/LomapAlchemical mutation scoring map
Library to ask OpenAI GPT for generating objects on the Python runtime.
High-Resolution Image Synthesis with Latent Diffusion Models
Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that do not yet have high-quality 3D structures available.
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
Practical Cheminformatics Tutorials