Signature-Based Molecular Design

Combine delta values in reciprocal-square root algorithm 

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Here, is the normalised property operator for property p, is the lower limit for the normalised property operator, and is the upper limit for the normalised property operator. As signature-based molecular design technique is employed in this developed methodology, normalised property operators are used to express molecules as linear combinations of atomic signatures. 

A new method, shape signatures, in the area of computer-aided molecular design has been studied <2003JME5674>. The method has been demonstrated to work well in selecting molecules on the basis of shape and polarity and has been applied to a receptor-based strategy. Dibenzo[ /]thiepine appears in the hit list for 57/-benz[ /]azepin. 

Chemmangattuvalappil, N.G., Solvason, C.C., Bommareddy, S., Eden, M.R., 2010. Reverse problem formulation approach to molecular design using property operators based on signature descriptors. 

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