Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a public repository for information
on chemical substances and their biological activities, launched in 2004 as a component of …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a public chemical database that
serves scientific communities as well as the general public. This database collects chemical …

Neostigmine is a clinical cholinesterase inhibitor, that is, commonly used to enhance the
function of the cholinergic neuromuscular junction. Recent studies have shown that …

Background PubChem is a chemical information repository, consisting of three primary
databases: Substance, Compound, and BioAssay. When individual data contributors submit …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is one of the largest open chemical
information resources available. It currently receives millions of unique users per month on …

Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for
cheminformatics and across a wide range of molecular modeling. Consequently, developing …

Protein–ligand and protein–protein interactions play a fundamental role in drug discovery. A
number of computational approaches have been developed to characterize and use the …

Conformation generation of protein-bound peptides is critical for the determination of protein–
peptide complex structures. Despite significant progress in conformer generation of small …

Three-dimensional (3D) molecular shape and pharmacophores are important determinants
of the biological activity of organic molecules; however, a precise computation of 3D-shape …

This paper introduces Quasar Science Resources–Autonomous University of Madrid atomic
force microscopy image data set (QUAM-AFM), the largest data set of simulated atomic force …