Multiobjective de novo drug design with recurrent neural networks and nondominated sorting
نویسندگان
چکیده
منابع مشابه
Generative Recurrent Networks for De Novo Drug Design
Generative artificial intelligence models present a fresh approach to chemogenomics and de novo drug design, as they provide researchers with the ability to narrow down their search of the chemical space and focus on regions of interest. We present a method for molecular de novo design that utilizes generative recurrent neural networks (RNN) containing long short-term memory (LSTM) cells. This ...
متن کاملDe Novo Drug Design Using Multiobjective Evolutionary Graphs
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. Successful drug candidates necessarily represent a compromise between the numerous, sometimes competing objectives so that the benefits to patients outweigh potential drawbacks and risks...
متن کاملAn Improved Nondominated Sorting Multiobjective Genetic Algorithm and Its Application
The nondominated sorting genetic algorithm with elitism (NSGA-II) is widely used due to its good performance on solving multiobjective optimization problems. In each iteration of NSGA-II, truncation selection is performed based on the rank and crowding distance of each solution. There are, however, drawbacks in this process. These drawbacks to some extent cause overlapping solutions in the popu...
متن کاملMultiobjective Optimization Using Nondominated Sorting in Genetic Algorithms
In trying to solve multiobjective optimization problems, many traditional methods scalar-ize the objective vector into a single objective. In those cases, the obtained solution is highly sensitive to the weight vector used in the scalarization process and demands the user to have knowledge about the underlying problem. Moreover, in solving multiobjective problems, designers may be interested in...
متن کاملMultiobjective design of sewer networks
The sewer layout in flat areas significantly influences the construction and operational costs as well as reliability of the network performance. To find an optimum design of sewer networks for flat areas, this study presents a multi-objective optimization problem with the objective functions of 1- the cost and 2- the reliability. The reliability criterion is defined as the effect of a clogging...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2020
ISSN: 1758-2946
DOI: 10.1186/s13321-020-00419-6