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3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

ab-ag-seq-machine-learning

ab-gen

ab_opt

Official implementation of Generative Diffusion Models for Antibody Design, Docking, and Optimization.

ab_rmsd

Calculate the RMSD between two antibody structure (including nanobody and antibody).

abdev

abdockgen

abgan-lmg

abgnn

PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"

ablef

Antibody Langauge Ensemble Fusion - fuses antibody structural ensemble and language representation for property prediction

ablooper

Tool for modelling the CDRs of antibodies

abmelt

abodybuilder3

abpred

abpytools

Python package for analysis of antibody heavy and light chains

abrfc

Code necessary to reproduce results in "Enhancing antibody affinity through experimental sampling of non-deleterious CDR mutations predicted by machine learning" (https://doi.org/10.1038/s42004-023-01037-7)

absolut

Unconstrained lattice antibody-antigen bindings generator

acdc-nn

adcp

AutoDock CrankPep for peptide and disordered protein docking

af2complex

Predicting direct protein-protein interactions with AlphaFold deep learning neural network models.

af2seq

afm-rl

agat-ppis

AGAT-PPIS is a protein-protein interaction site predictor based on deep graph neural networks.

agn

Public repository of Anfinsen Goes Neural (AGN)

ai_learning_materials

alphafill

AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.

alphaflow

AlphaFold Meets Flow Matching for Generating Protein Ensembles

alphafold

Open source code for AlphaFold.

alphafold-disorder

Predict disorder and disorder binding from AlphaFold structures

alphafold-multistate