Pinned Repositories
ACSESS
ACSESS is the Algorithm for Chemical Space Exploration with Stochastic Search, which is developed by Dr. Aaron M. Virshup in Beratan Group.
BBB-score
A script using RDKit to reproduce the BBB score reported by Gupta.
DLFG
Deep Learning Fragment Generator
DP4
This notebook reproduces the calculation of the DP4 proposed by Goodman group (DOI:10.1021/ja105035r)
QBMG
QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network
qvina2
a python script to use qvina2 as docking engine to run virtual screening against a database in MDL sdf format
rdkit-scripts
A collection of cheminformatics scripts that use rdkit
vapor-pressure
Vapor pressure prediction using Keras
virtual-screening-validation
A collection of virtual screening benchmarking
xtb-scan
torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian
gkxiao's Repositories
gkxiao/DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
gkxiao/distanceMatrixGPU
GPU accelerated distance matrix calculation
gkxiao/rgn
Recurrent Geometric Networks for end-to-end differentiable learning of protein structure
gkxiao/GAS
data set, scripts and documnets about SF6 replacement projects
gkxiao/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
gkxiao/DLFG
Deep Learning Fragment Generator
gkxiao/QBMG
QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network
gkxiao/REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
gkxiao/vapor-pressure
Vapor pressure prediction using Keras
gkxiao/ligdream
Novel molecules from a reference shape!
gkxiao/DEEPScreen
Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
gkxiao/molecule_generator
Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
gkxiao/ALFA
ALFA - Automatic Ligand Flexibility Assignment
gkxiao/ACSESS
ACSESS is the Algorithm for Chemical Space Exploration with Stochastic Search, which is developed by Dr. Aaron M. Virshup in Beratan Group.
gkxiao/DeepNeuralNet-QSAR
gkxiao/VinaLC
A parallel molecular docking program based on AutoDock Vina
gkxiao/PyPharmer
Python API for Pharmer
gkxiao/gMultiwfn
A third-party distribution of Multiwfn for gfortran, 100% free!
gkxiao/knime-silicos-it
KNIME nodes and example workflows for software made by Silicos-it, ie. align-it, shape-it
gkxiao/pareto.py
Nondominated sorting for multi-objective problems
gkxiao/rdkit-scripts
A collection of cheminformatics scripts that use rdkit
gkxiao/knime-plants
KNIME nodes to configure, run and analyze PLANTS protein-ligand docking
gkxiao/Gist-Post-Processing
Stable release public github repository for Gist-Post-Processing, a codebase designed to assist users in evaluating gist quantities or .dx maps in general
gkxiao/SMILES-enumeration
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
gkxiao/ADMETlab
A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
gkxiao/keras-molecules
Autoencoder network for learning a continuous representation of molecular structures.
gkxiao/GAsol
Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
gkxiao/istar
istar is a software-as-a-service platform for bioinformatics and chemoinformatics.
gkxiao/Keras-Generating-Focussed-Molecule-Libraries
Working on reimplementing the work presented by Segler et al. in "Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks" https://arxiv.org/pdf/1701.01329.pdf
gkxiao/idock
idock is a standalone tool for structure-based virtual screening powered by fast and flexible ligand docking.