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202109-qhl

2021全球抗体亲和力预测大赛

adaptive_sampling

Implementation contained in "How effectively can adaptive sampling methods capture spontaneous ligand binding"

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.

amap

ase_ani

ANI-1 neural net potential with python interface (ASE)

binanceapi

Binance REST API

book

:books: All programming languages books

camp

predicting peptide-protein interactions

chembl_webresource_client

Official Python client for accessing ChEMBL API.

decimer-image-segmentation

https://decimer.ai

deep-learning-v2-pytorch

Projects and exercises for the latest Deep Learning ND program https://www.udacity.com/course/deep-learning-nanodegree--nd101

deep-residual-networks

Deep Residual Learning for Image Recognition

deepcov

Fully convolutional neural networks for protein residue-residue contact prediction

deepcovqa

Deep convolutional neural networks for protein model quality assessment

deepdta

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction

deepqa

Deep Belief Networks for Single Protein Structural Model Quality Assessment

deepunion

A collection of drug discovery tools

deltavinaxgb

This is a machine-learning based protein-ligand scoring function.

depect

Design and Engineering of Protein and Enzymes by Computational Tools

dlkcat

Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction

dnaworks

Automatic oligonucleotide design for PCR-based gene synthesis

dockingml

A package for MD, Docking and Machine learning drug discovery pipeline

dockq

DockQ is a single continuous quality measure for protein docked models based on the CAPRI evaluation protocol

esm

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

fep-benchmark

Benchmark set for relative free energy calculations.

gasa

Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism

gibbs

Gibbs sampling for expanded ensembles and replica exchange simulations

gnina

A deep learning framework for molecular docking