Abstract: Recent years have seen a rapid growth of machine learning in cheminformatics problems. In order to tackle the problem of insufficient training data in reality, more and more researchers pay ...

Abstract: Molecular property prediction holds significant importance in the fields of cheminformatics and drug discovery. Current modeling paradigms used for molecular representation mainly rely on 1D ...

In cheminformatics, where machine learning is transforming our understanding of how molecular properties are predicted and explained, a critical challenge has long remained: making these powerful but ...

RESEARCH TRIANGLE PARK, N.C.--(BUSINESS WIRE)--Simulations Plus, Inc. (Nasdaq: SLP) (“Simulations Plus”), a leading provider of cheminformatics, biosimulation, simulation-enabled performance and ...

ABSTRACT: Drug repositioning aims to identify new therapeutic applications for existing drugs offering a faster and more cost-effective alternative to traditional drug discovery. Since approved drugs ...

Our PDB to SMILES Converter is a powerful web-based tool designed to translate complex three-dimensional molecular structures into a simple, linear text format. It efficiently converts standard ...

Soon to be the official tool for managing Python installations on Windows, the new Python Installation Manager picks up where the ‘py’ launcher left off. Python is a first-class citizen on Microsoft ...

ABSTRACT: Protein kinase inhibitors (PKIs) are widely used in the treatment of various human cancers. Still, their applications are limited by drug resistance (both intrinsic and acquired) and adverse ...

An experimental ‘no-GIL’ build mode in Python 3.13 disables the Global Interpreter Lock to enable true parallel execution in Python. Here’s where to start. The single biggest new feature in Python ...