A tutorial on multiobjective optimization: fundamentals and evolutionary methods
MTM Emmerich, AH Deutz - Natural computing, 2018 - Springer
In almost no other field of computer science, the idea of using bio-inspired search paradigms
has been so useful as in solving multiobjective optimization problems. The idea of using a …
has been so useful as in solving multiobjective optimization problems. The idea of using a …
Computer-aided multi-objective optimization in small molecule discovery
Molecular discovery is a multi-objective optimization problem that requires identifying a
molecule or set of molecules that balance multiple, often competing, properties. Multi …
molecule or set of molecules that balance multiple, often competing, properties. Multi …
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology
In polypharmacology drugs are required to bind to multiple specific targets, for example to
enhance efficacy or to reduce resistance formation. Although deep learning has achieved a …
enhance efficacy or to reduce resistance formation. Although deep learning has achieved a …
Multi-objective optimization methods in drug design
CA Nicolaou, N Brown - Drug Discovery Today: Technologies, 2013 - Elsevier
Drug discovery is a challenging multi-objective problem where numerous pharmaceutically
important objectives need to be adequately satisfied for a solution to be found. The problem …
important objectives need to be adequately satisfied for a solution to be found. The problem …
Simple and efficient bi-objective search algorithms via fast dominance checks
Many interesting search problems can be formulated as bi-objective search problems, that
is, search problems where two kinds of costs have to be minimized, for example, travel …
is, search problems where two kinds of costs have to be minimized, for example, travel …
Computational approaches for de novo drug design: past, present, and future
X Liu, AP IJzerman, GJP van Westen - Artificial neural networks, 2020 - Springer
Drug discovery is time-and resource-consuming. To this end, computational approaches that
are applied in de novo drug design play an important role to improve the efficiency and …
are applied in de novo drug design play an important role to improve the efficiency and …
Advances in multiparameter optimization methods for de novo drug design
M Segall - Expert opinion on drug discovery, 2014 - Taylor & Francis
Introduction: A high-quality drug must achieve a balance of physicochemical and absorption,
distribution, metabolism and elimination properties, safety and potency against its …
distribution, metabolism and elimination properties, safety and potency against its …
Leveraging cheminformatics strategies for inorganic discovery: application to redox potential design
Virtual high throughput screening, typically driven by first-principles, density functional
theory calculations, has emerged as a powerful tool for the discovery of new materials …
theory calculations, has emerged as a powerful tool for the discovery of new materials …
A Survey on Evolutionary Computation Based Drug Discovery
Drug discovery is an expensive and risky process. To combat the challenges in drug
discovery, an increasing number of researchers and pharmaceutical companies recognize …
discovery, an increasing number of researchers and pharmaceutical companies recognize …
MOARF, an integrated workflow for multiobjective optimization: implementation, synthesis, and biological evaluation
We describe the development and application of an integrated, multiobjective optimization
workflow (MOARF) for directed medicinal chemistry design. This workflow couples a rule …
workflow (MOARF) for directed medicinal chemistry design. This workflow couples a rule …