Alex Tropsha is part of a multi-million dollar, federally funded project using machine learning to identify new uses for existing drugs.| UNC Research Stories
Recently I have interest to MCP. Because MCP can engage task and API with natural language so we don’t need code (BTW, I love writing code!!!!). Today I tried to make SQL query with MCP. I us…| Is life worth living?
In the cheminformatics area we often use SMILES wich is 1D representation of molecules. But to conduct virtual screening we should prepare molecules from SMILES to 3D structure whith predict proton…| Is life worth living?
This is a continuation of a 2 part series in predicting the products of a chemical reaction using deep learning methods. Checkout the first part here. In part 1, we: First introduced the problem statement Then we saw how a molecule is represented in a graph network| ChemicBook
Reactant A and B reacts to form the products C and D. The chances are that you have encountered this type of chemical reaction in your school days. While on paper they may seem as simple as drawing a bunch of arrows, in the real world, even the simplest of those reactions, takes a long time, money, and resources to formulate. The reaction time can vary from the order of seconds to the order of months.| ChemicBook
Extended-Connectivity Fingerprints(ECFPs) are a type of molecular fingerprint explicitly designed to capture molecular features relevant to molecular activity. They are among the most popular similarity search tools in drug discovery and they are effectively used in a wide variety of applications.| ChemicBook
Unless you’re living under a rock, you probably have heard about ChatGPT by now. The Internet has been buzzing with new technologies for the past few months. Tools that would have taken months, possibly years, to build are being developed just over a weekend of hacking. I truly believe that we’re living in one of the most exciting times in history.| ChemicBook
Introduction The advances in Machine Learning field have proven useful ranging from applications in Natural Language Processing to Computer Vision. These remarkably successful demonstrations have drawn high interests from the physical and biological science communities.| ChemicBook
Welcome to the second blog in the Cheminformatics for Beginners series. In the last blog, we saw a quick introduction to the SMILES notation. This post will introduce you to the mol2 format in cheminformatics. Introduction One major setback from the SMILES notation was that it could not provide the positions of each atom in space, typically with X, Y, and Z cartesian coordinates. Mol2 file solves this problem. It is a plain text tabular format that represents a single or multiple chemical com...| ChemicBook