Machine learning and drug discovery for neglected tropical diseases
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https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-022-05076-0
PubChem
https://pubchem.ncbi.nlm.nih.gov/
https://ftp.ncbi.nlm.nih.gov/pubchem
PubChem is the world's largest collection of freely accessible chemical information. Search chemicals by name, molecular formula, structure, and other identifiers. Find chemical and physical properties, biological activities, safety and toxicity information, patents, literature citations and more. -
https://github.com/deepchem/deepchem
https://deepchem.io/What is DeepChem?
DeepChem is a Python library for machine learning and deep learning on molecular and quantum datasets. It is built on top of PyTorch, and other popular ML frameworks. It is designed to make it easy to apply ML to new domains, and to build and benchmark new models. It is also designed to make it easy to use ML in production, by providing easy-to-use model export and deployment APIs. -
https://www.rdkit.org/
RDKit: Open-Source Cheminformatics Software
https://github.com/rdkit/rdkit-js -
https://scikit-learn.org/
Simple and efficient tools for predictive data analysis
Accessible to everybody, and reusable in various contexts
Built on NumPy, SciPy, and matplotlib
Open source, commercially usable - BSD license -
Keras
https://keras.io/
Keras is a deep learning API written in Python, running on top of the machine learning platform TensorFlow. It was developed with a focus on enabling fast experimentation and providing a delightful developer experience.The purpose of Keras is to give an unfair advantage to any developer looking to ship ML-powered apps.
Keras is:
Simple -- but not simplistic. Keras reduces developer cognitive load to free you to focus on the parts of the problem that really matter. Keras focuses on ease of use, debugging speed, code elegance & conciseness, maintainability, and deployability (via TFServing, TFLite, TF.js).
Flexible -- Keras adopts the principle of progressive disclosure of complexity: simple workflows should be quick and easy, while arbitrarily advanced workflows should be possible via a clear path that builds upon what you've already learned.
Powerful -- Keras provides industry-strength performance and scalability: it is used by organizations and companies including NASA, YouTube, and Waymo. That's right -- your YouTube recommendations are powered by Keras, and so is the world's most advanced driverless vehicle.