shiyx409 Goto Github PK

3d-generative-sbdd

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

aizynthfinder

A tool for retrosynthetic planning

alchemical-transfer-method

Simulation input files for the paper Alchemical Transfer Approach to Absolute Binding Free Energy Estimation.

ambermini

A stripped-down set of just antechamber, sqm, and tleap.

apollo1060

Data and models (with prediction scripts) used in publications related to Apollo1060 platform

apsw

Another Python SQLite wrapper

assessing_mol_prediction_confidence

https://arxiv.org/abs/2102.11439

async_re-openmm

Asynchronous Replica Exchange Framework for Parallel Computing with the OpenMM engine

awesome-small-molecule-ml

A curated list of resources for machine learning for small-molecule drug discovery

bigdata_ai_drugdiscovery

A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.

cg-schnet

cG-SchNet - a conditional generative neural network for 3d molecular structures

chembl_webresource_client

Official Python client for accessing ChEMBL API.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemicalite

An SQLite extension for chemoinformatics applications.

chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

dashmd

Real time monitoring and visualization of Amber MD simulations

datamol

Molecular Manipulation Made Easy.

de_novo_design_rnn

Code for "De novo molecular design with chemical language models"

deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

deepdock

Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

deepfmpov3d

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

deeplearninglifesciences

Example code from the book "Deep Learning for the Life Sciences"

deeppurpose

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

e3_diffusion_for_molecules

ecif

Extended Connectivity Interaction Features

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

esp-surface-generator

Generate electrostatic potential surfaces using the output from Astex's ESP_DNN method

espsim

Scoring of shape and ESP similarity with RDKit