SAMPL7 Blind Challenge : Quantum-Mechanical Prediction of Partition Coefficients and Acid Dissociation Constants for Small Drug-like Molecules
Year: 2021
Type: dataset
Abstract: Global minima structures of N-acyl sulfonamides and sulfonamides derivatives (B3LYP-D3/6-311+G(d,p)) in gas phase.
Institution: Boğaziçi University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4393573180