In Current opinion in structural biology
The factors determining a drug's success are manifold, making de novo drug design an inherently multi-objective optimisation (MOO) problem. With the advent of machine learning and optimisation methods, the field of multi-objective compound design has seen a rapid increase in developments and applications. Population-based metaheuris-tics and deep reinforcement learning are the most commonly used artificial intelligence methods in the field, but recently conditional learning methods are gaining popularity. The former approaches are coupled with a MOO strat-egy which is most commonly an aggregation function, but Pareto-based strategies are widespread too. Besides these and conditional learning, various innovative approaches to tackle MOO in drug design have been proposed. Here we provide a brief overview of the field and the latest innovations.
Luukkonen Sohvi, van den Maagdenberg Helle W, Emmerich Michael T M, van Westen Gerard J P
2023-Feb-10
Compound optimisation, Multi-objective optimisation, Pareto dominance, de novo drug design
