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3max

An example of aniline-Zn interaction

acsess

ACSESS is the Algorithm for Chemical Space Exploration with Stochastic Search, which is developed by Dr. Aaron M. Virshup in Beratan Group.

admetlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

alfa

ALFA - Automatic Ligand Flexibility Assignment

alzheimer-s-disease-target-prediction

This project aims at providing Alzheimer's disease target database which is ready for inverse virtual screening (inverse docking).

aws-plugin-for-slurm

A sample integration of AWS services with SLURM

bbb-score

A script using RDKit to reproduce the BBB score reported by Gupta.

covalent-vs

covid19_gist_hsa

The Solvation Mapping on COVID19 related Protein Targets

crock

A very simple clone for Gaussian superimposition (ROCS-like)

csvtk

A cross-platform, efficient and practical CSV/TSV toolkit in Golang

d4-rescore

Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening

deep-learning-case-study

some case studies by using docking, pharmacophore or shape technology

deepfmpo

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

deepneuralnet-qsar

deepscreen

Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds

distancematrixgpu

GPU accelerated distance matrix calculation

dlfg

Deep Learning Fragment Generator

dp4

This notebook reproduces the calculation of the DP4 proposed by Goodman group (DOI:10.1021/ja105035r)

dp4-ai

Python workflow for DP4 analysis of organic molecules

fep

flare-qm

scripts for flare ligand QM

forcebalance

Systematic force field optimization.

fragmenstein

Scaffold hopping between bound compounds by stitching them together like a reanimated corpse.

gas

data set, scripts and documnets about SF6 replacement projects

gasol

Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets

gaussian-tools

Some tools written for Gaussian 16/09.

gb-ga

Graph-based genetic algorithm

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

gigist

GPU Implementation of GIST