CHEMPHY's repositories
aidd-workshops
This repository contains setup instructions and the notebooks for the AI in drug discovery workshops
alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
antibody-dl
A Collection of Platform, Tools, and Resources for Antibody Engineering
AromTool
Aromatic stacking
BioPhi
BioPhi is an open-source antibody design platform. It features methods for automated antibody humanization (Sapiens), humanness evaluation (OASis) and an interface for computer-assisted antibody sequence design.
chemalot
chemalot: a command-line cheminformatics open-source package
chembl-downloader
Write reproducible code for getting and processing ChEMBL
drug-sniffer
Sniffing out new drugs
hello-algo
《Hello 算法》：动画图解、一键运行的数据结构与算法教程，支持 Java, C++, Python, Go, JS, TS, C#, Swift, Rust, Dart, Zig 等语言。
locuaz
Antibody optimization platform
Machine-Learning-for-Predicting-Targeted-Protein-Degradation
The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTAC-DB and PROTACpedia, are also included. PROTACs are of high interest for all disease areas of AZ and thus predicting their degradation is of general interest.
matcher
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large datasets, and takes the form of an accessible web application with simple deployment. Matcher is built around the mmpdb platform.
mcs_sim
A structural molecular similarity metric based on fast MCS estimation
PROTACable
PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
proteins_plus_examples
Examples on how to use the proteins.plus API
protstruc
Protein structure handling in Python made easy.
rdcanon
SMARTS sanitization
rxn-ebm
Energy-based modeling of chemical reactions
SelfPAD
The official implementation of "Improving Antibody Humanness Prediction using Patent Data".
SimilarityLab
SimilarityLab; a website for running molecular similarity and target prediction.
stapler
A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins
Structure-Based_docking
Scripts to do docking, single virtual screening, and etc.
teaching_tmp
teaching tmp
usearch-molecules
Searching for structural similarities across billions of molecules in milliseconds
vernalis-knime-nodes
This repository is the source code for the Vernalis KNIME community contribution.
voronota
Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic balls.