gkxiao Goto Github PK
Type: User
Company: Guangzhou Molcalx Information & Technology
Bio: Gaokeng Xiao
Location: Guangzhou
Type: User
Company: Guangzhou Molcalx Information & Technology
Bio: Gaokeng Xiao
Location: Guangzhou
An example of aniline-Zn interaction
ACSESS is the Algorithm for Chemical Space Exploration with Stochastic Search, which is developed by Dr. Aaron M. Virshup in Beratan Group.
A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
ALFA - Automatic Ligand Flexibility Assignment
This project aims at providing Alzheimer's disease target database which is ready for inverse virtual screening (inverse docking).
A sample integration of AWS services with SLURM
A script using RDKit to reproduce the BBB score reported by Gupta.
The Solvation Mapping on COVID19 related Protein Targets
A very simple clone for Gaussian superimposition (ROCS-like)
A cross-platform, efficient and practical CSV/TSV toolkit in Golang
Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening
some case studies by using docking, pharmacophore or shape technology
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
GPU accelerated distance matrix calculation
Deep Learning Fragment Generator
This notebook reproduces the calculation of the DP4 proposed by Goodman group (DOI:10.1021/ja105035r)
Python workflow for DP4 analysis of organic molecules
scripts for flare ligand QM
Systematic force field optimization.
Scaffold hopping between bound compounds by stitching them together like a reanimated corpse.
data set, scripts and documnets about SF6 replacement projects
Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
Some tools written for Gaussian 16/09.
Graph-based genetic algorithm
Generative Tensorial Reinforcement Learning (GENTRL) model
GPU Implementation of GIST
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.