… site along with the assumption, based on the lock-and-key principle, that a potent ligand
must exhibit significant structural and chemical complementarity with the binding pocket, two …

… Here, we investigate the impact of the chemical description of … chemical description of the
protein–ligand complex does not generally lead to a more accurate prediction of binding affinity…

… novel description of … chemical description of atoms for the tallying of protein–ligand atom
pairs, such as ECIF, yields to machine-learning SFs with improved predictions of binding affinity, …

… of computational chemistry is calculation of accurate free energies for the binding of a small
… We review here approaches involving explicit QM energies to calculate binding affinities, …

… The main physico-chemical measure that relates to binding affinity is the buried surface area…
affinity, describing the efforts to connect QS to binding affinity. Along with the description of …

… before a reliable binding affinity prediction through docking is … , the accuracy of binding
affinity predictions is perhaps only as … solvent (water), the poor description of H-bonding and the …

… that compare affinities of chemically and/or structurally similar compounds [Citation128],
is important to identify correlations and to pinpoint the impact of small chemical changes. …

… combined the atomic EN with the geometrical description of the protein−ligand interface …
chemical descriptors. The descriptors have been applied in QSBR studies of binding energies …

… In the high affinity approach, we considered the chemical words of all ligands with a reported
affinity score, if a protein with no high affinity ligands is encountered. For BDB, the urn:x-…

… Partition coefficients for the binding affinities of pyrene, … by the origin revealed that binding
affinities were best predicted by … Establishing structure-PAH binding affinity relationships for …