Multi-objective library design

Multi-objective Library Design Algorithm Description... [Pg.59]

Molecular Library Design Using Multi-Objective Optimization Methods... [Pg.53]

Key words Multi-objective molecular library design, multi-objective evolutionary algorithm,... [Pg.53]

Instead, due to the multi-objective nature of drug discovery, other factors, such as absorption, distribution, metabolism, excretion, toxicity (ADMET), selectivity and cost, molecular screening libraries need to be carefully planned and a number of design objectives must be taken into account (8). In recent times, MLD efforts have been exploring the use of multi-objective optimization (MOOP) techniques capable of designing libraries based on a number of properties simultaneously (9). [Pg.54]

Multi-objective Molecular Library Design Applications... [Pg.56]

Key words Combinatorial library design, computer algorithms, product properties, multi-objective optimization. [Pg.337]

We also discussed factors and models that need to be employed for the design against specific biological activities, and then introduced the importance of ADMET models. We have also reviewed ways to conduct comprehensive, balanced, multi-objective compound library design. These multi-objective methods should be applicable to gene family oriented library design as well, so... [Pg.287]

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