deargen

mt-dti

An official Molecule Transformer Drug Target Interaction (MT-DTI) model

MT-ENet

Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022

cmg

Controlled Molecule Generator for for Optimizing Multiple Chemical Properties

DearWXpub

a neural network-based feature selection algorithm for next-generation sequencing data

react-clustergrammer

React component for clustergrammer

Pocket2Mol_RL_public

Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>

DearCascadedWx

Public codes for Cascaded Wx algorithm to select genes relative with patients survivals.

DeepRePath

3D-Generative-SBDD

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

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

apex

fixed version of nvidia apex

DeepInteract

Replicating DeepInteract for custom PPI

degpred

A deep learning model to predict E3 binding sites (degrons) on protein substrates

DESERT

Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)

GSE_revisited

gypsum_dl

Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

Reinvent

Reinvent for Deargen

scscore

Survival-Analysis-using-Deep-Learning

This repository contains morden baysian statistics and deep learning based research articles , software for survival analysis

GeoLDM

Geometric Latent Diffusion Models for 3D Molecule Generation

jtvae

Junctional Tree Variational Auto-encoder

molskill

Learning chemical intuition from humans in the loop. Supporting code.

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

PretrainYourLoss

seldon-core

Seldon-core v2 for local docker deployment

swag_original

Code repo for "A Simple Baseline for Bayesian Uncertainty in Deep Learning"