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Name: SallyS.
Type: User
Company: University College London, SoP
Twitter: Tokelauislands
Location: Shanghai, China
Name: SallyS.
Type: User
Company: University College London, SoP
Twitter: Tokelauislands
Location: Shanghai, China
๐ A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
A tool for retrosynthetic planning
Simulation input files for the paper Alchemical Transfer Approach to Absolute Binding Free Energy Estimation.
Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
A stripped-down set of just antechamber, sqm, and tleap.
Data and models (with prediction scripts) used in publications related to Apollo1060 platform
Another Python SQLite wrapper
https://arxiv.org/abs/2102.11439
Asynchronous Replica Exchange Framework for Parallel Computing with the OpenMM engine
A curated list of resources for machine learning for small-molecule drug discovery
A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.
predicting peptide-protein interactions
cG-SchNet - a conditional generative neural network for 3d molecular structures
Official Python client for accessing ChEMBL API.
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
An SQLite extension for chemoinformatics applications.
A PyTorch and TorchDrug based deep learning library for drug pair scoring.
Message Passing Neural Networks for Molecule Property Prediction
Real time monitoring and visualization of Amber MD simulations
Molecular Manipulation Made Easy.
Code for "De novo molecular design with chemical language models"
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
Molecular optimization by capturing chemistโs intuition using the Seq2Seq with attention and the Transformer
Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
Implementation of Shape and Electrostatic similarity metric in deepFMPO.
Example code from the book "Deep Learning for the Life Sciences"
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ 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. ๐๐๐
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 โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.