239 citations · 574 across the 9 of their papers we have counts for
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q-bio.QM2024
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
Nikolai Schapin, Maciej Majewski, Mariona Torrens-Fontanals +1
Small molecule protonation is an important part of the preparation of small molecules for many types of computational chemistry protocols. For this, a correct estimation of the pKa…
q-bio.QM2020
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin +2
SkeleDock is a scaffold docking algorithm which uses the structure of a protein-ligand complex as a template to model the binding mode of a chemically similar system. This algorith…