Coder Social home page Coder Social logo

notes_on_qsar's Introduction

Notes and reference material on molecular modelling and QSAR

Oscar Charles 2023

This is a set of material that introduces QSAR molecular modelling concepts.

Notebooks:

  • 1 - Conceptual and light introduction to QSAR & modelling.
  • 2 - Discussion and comparison of types of molecular fingerprints and code to compare metrics in a LogP and HIV1 protase bioactivity datasets.
  • 3 - Comparison of fingerprints and ML algorithms, plus ensembles.
  • 4 -

There will be a consistent toolset used in these notebooks: pandas numpy xgboost sklearn matplotlib rdkit deepchem mordred tensorflow scipy seaborn opencv-python umap-learn

The example data will come from CHEMBL: logp data source CHEMBL635482

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.