Multi-objective de novo drug design with conditional graph generative model
نویسندگان
چکیده
منابع مشابه
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model
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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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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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2018
ISSN: 1758-2946
DOI: 10.1186/s13321-018-0287-6