Otava's scientists have designed a universal polarisable force field to achieve reasonable entropy change accounting (on the basis of the unique empirical charges definition scheme).
Spanning entropies with traditional enthalpy calculations for the free energy of binding prediction showed some lack in accuracy.
It was significantly improved with the addition of ligands desolvation free energy, which was calculated with the company's modified GBSA method (up to 0.95 regression coefficient with experimentally derived data).
Further testing of the improved virtual screening system showed a strong dependence of its efficiency on the nearest environmental water molecules that are usually ignored in the field of high-throughput virtual screening.
To implement fast but accurate water position finding, a new algorithm of molecular docking code was proposed by Otava's scientists.
