docs

Author: joehart2001

docs/source/user_guide/benchmarks/supramolecular.rst

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+==============
+Supramolecular
+==============
+
+PLA15
+======
+
+Summary
+-------
+
+Performance in predicting protein–ligand active-site interaction energies for the
+PLA15 set of 15 complexes. Systems range from 259 to 584 atoms and contain complete
+active sites. Ligands contain 37–95 atoms with net charges of −1, 0, or +1 and all contain
+aromatic heterocycles. Five ligands contain either divalent of tetrahedral sulfur atoms, and
+four and three of them contain F and Cl atoms, respectively.
+
+Metrics
+-------
+
+
+
+Computational cost
+------------------
+
+low: tests are likely to take minutes to run on CPU.
+
+Data availability
+-----------------
+
+Input structures:
+
+* K. Kříž and J. Řezáč, ‘protein ligand - Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design’, J. Chem. Inf. Model., vol. 60, no. 3, pp. 1453–1460, Mar. 2020, doi: 10.1021/acs.jcim.9b01171.
+* Structures download found in SI
+
+Reference data:
+
+* The Supporting Information also provides the interaction energies.
+    * The benchmark interaction energies are based on a combination of explicitly correlated MP2-F12 calculations and a DLPNO-CCSD(T) correction