Multi-Objective Optimization Methods in De Novo Drug Design
نویسندگان
چکیده
منابع مشابه
Multi-objective optimization methods in drug design.
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 is characterized by vast, complex solution spaces further perplexed by the presence of conflicting objectives. Multi-objective optimization methods, designed specifically to address such problems, have been introduce...
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Drug discovery and development is a complex, lengthy process and failure of a candidate molecule can occur as a result of a combination of reasons, such as poor pharmacokinetics, lack of efficacy or toxicity. Drugs compromise the numerous, sometimes competing objectives so that the benefits to patients outweigh potential drawbacks and risks [1]. De novo drug design, involves searching an immens...
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INTRODUCTION A high-quality drug must achieve a balance of physicochemical and absorption, distribution, metabolism and elimination properties, safety and potency against its therapeutic target(s). Multiparameter optimization (MPO) methods guide the simultaneous optimization of multiple factors to quickly target compounds with the highest chance of downstream success. MPO can be combined with '...
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Multi-objective De Novo linear programming (MODNLP) is problem for designing optimal system by reshaping the feasible set (Fiala [3] ). This paper deals with MODNLP having possibilistic objective functions coefficients. The problem is considered by inserting possibilistic data in the objective functions coefficients. The solution of the problem is defined and established under the using of effi...
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Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has largely focused on generating SMILES strings instead of molecular graphs. Although current graph generative models are available, they are often too general and computationally expensive, which restricts their application to molecules with small sizes. I...
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ژورنال
عنوان ژورنال: Mini-Reviews in Medicinal Chemistry
سال: 2012
ISSN: 1389-5575
DOI: 10.2174/138955712802762284