منابع مشابه
Template assisted protein de novo design
The ultimate goal in protein de novo design is the Construction of artificial proteins exhibiting tailor-made structural and functional properties. To create nativelike macromolecules in copying nature's way has proven to be difficult because the mechanism of folding in its complexity has yet to be unravelled. In the present review we describe a conceptually different approach in protein design...
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 کاملMulti-objective de novo drug design using 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. 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...
متن کاملGroupBuild: a fragment-based method for de novo drug design.
A novel method for de novo drug design, GroupBuild, has been developed to suggest chemically reasonable structures which fill the active sites of enzymes. The proposed molecules provide good steric and electrostatic contact with the enzyme and exist in low-energy conformations. These structures are composed entirely of individual functional groups (also known as "building blocks" or "fragments"...
متن کاملAdvances in multiparameter optimization methods for de novo drug design.
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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ژورنال
عنوان ژورنال: Machine Learning
سال: 2016
ISSN: 0885-6125,1573-0565
DOI: 10.1007/s10994-016-5556-x