Name: Jianmin Wang
Type: User
Company: Yonsei University
Bio: Drug Design , Linux enthusiast , Medicinal_Chemistry_&_ Synthesis , Chemoinformatics , Data Science, Python and C/C++ programmer，Bioinformatics，Deep Learning，AI
Twitter: Jianmin4drugai
Location: **(China)
Blog: https://jianmin2drugai.github.io/
Jianmin Wang's Projects
A python module for generating interactive views of chemical spaces.
Fusion models for Atomic and molecular STructures (FAST)
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Simple and flexible progress bar for Jupyter Notebook and console
Fréchet ChemNet Distance: A quality measure for generative models for molecules
A bit of R code to look at the top reported FDA reported adverse drug reactions / events for a given drug
A Guide for Feature Engineering and Feature Selection, with implementations and examples in Python.
A simple library which serves as an interface to connect the QM-software ORCA with MongoDB.
Molecular fingerprint prediction from MS/MS (FingerID).
code to generate fingerprints using the rdkit
molecule design for fluorescence
Flexible Artificial Intelligence Docking
Library for training Gaussian Processes on Molecules
A Knowledge Graph from public databases and scientific literature to extract associations between chemicals and diseases.
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).
Small tool to calculate fingerprint similarity
FrAG, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space
A repo for analysis of ensembles of protein-ligand complexes
FragIt main repository
Scaffold hopping between bound compounds by stitching them together like a reanimated corpse.
Program and data for fragment-based retrosynthesis planning
Fragment a set of molecules
Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules
An implementation of the Free-Wilson SAR analysis method using the RDKit
2D/3D generation for small compounds
Automated Conformational Searching
G-SchNet - a generative model for 3d molecular structures
Reimplementation of Graph Autoencoder by Kipf & Welling with DGL.
React
Typescript
Django
Laravel
Facebook
Microsoft
Google
Alibaba
D3
Tencent