Introducing PyChem-Pro, an open-source molecular visualization and cheminformatics toolkit built entirely from scratch in pure Python. Zero dependency on any existing chemistry library. Every ...
When you type a query into a search engine, something has to decide which documents are actually relevant — and how to rank them. BM25 (Best Matching 25), the algorithm powering search engines like ...
P450 and the docking energies from molecular docking of FDA-approved drugs against it. (a) The modelled protein structure of CYP5619A1. (b) The frequency and docking energy distribution of hit ...
We present phaser, an open-source Python package that provides a unified interface to both conventional and autodifferentiation-based ptychographic algorithms. Features such as mixed-state probe, ...
Surfactants, which comprise hydrophobic and hydrophilic regions, self-organize to form complex molecular assemblies such as micelles, emulsions, and vesicles. This self-organization is responsible for ...
Xanthine oxidase (XO) is a crucial enzyme in the development of hyperuricemia and gout. This study focuses on LWM and ALPM, two food-derived inhibitors of XO. We used molecular docking to obtain three ...
If you're new to the world of machine learning and optimization, the term "Gradient Descent" might sound intimidating. However, don't let the name scare you away. Gradient Descent is a fundamental ...
(The code of this last work can be found in this GitHub folder.) If you have used our code for research purposes, please cite the publication mentioned above. For the sake of simplicity, we provide ...
Machine learning and deep learning have been widely embraced, and even more widely misunderstood. In this article, I’ll step back and explain both machine learning and deep learning in basic terms, ...
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