Open material databases storing thousands of material structures and their properties have
become the cornerstone of modern computational materials science. Yet, the raw simulation …

Artificial neural networks (ANNs) are nowadays applied as the most efficient methods in the
majority of machine learning approaches, including data-driven modeling for assessment of …

Open material databases storing hundreds of thousands of material structures and their
corresponding properties have become the cornerstone of modern computational materials …

Optimization of lead structures is crucial for drug discovery. However, the accuracy of such a
prediction using the traditional molecular docking approach remains a major concern. Our …

Customary firework burning during different festivals and occasions have been reported
from different parts of the world. The pollutants emitted from fireworks exert toxicological …

Molecular recognition is part of several chemical‐biological processes, and is the interaction
between macromolecules (such as proteins and ligands) through noncovalent bonds. This …

Purpose: Molecular docking prediction plays a pivotal role in intelligent drug design, offering
significant advantages in the development of antivirus medications and vaccines. By …

Therapeutic drugs are meant for treating the diseases, unfortunately, these drugs also
possess unwanted adverse effects due to drug-drug interactions or drug-transporter …

W ostatnich latach sztuczna inteligencja (ang. artificial intelligence AI) i uczenie maszynowe
(ang. machine learning ML) zaczęły odgrywać coraz większą rolę w farmakologii …