Molecular information systems

Molecular Information Systems and Annotated Compound Libraries... 

The fast growing amount of molecular information related to small molecule interactions with biological systems, generated in both academic and industrial screening centers, requires the design of molecular information systems which integrate bio- and chemoinformatics... 

Scheme 1.1 The molecular information system modeling the chemical bond between two basis functions /=(o,b) and its entropy/information descriptors. In Panel b, the corresponding nonbonding (deterministic) channel due to the lone-pair hybrid 6° is shown. For the molecular input p = (P, Q), the orbital channel of Panel a gives the bond entropy-covalency represented by the binary entropy function H[P). For the promolecular input p° = (1/2,1/2), when both basis functions contribute a single electron each to form the chemical bond, one thus predicts H[p°] = 1 and the bond information ionicity / = 1 — H(P). Hence, these two bond components give rise to the conserved (P-independent) value of the single overall bond multiplicity N = I + S = 1.

Therefore, in this section we shall attempt to remove this discontinuity in the unifying, flexible-input generalization of the use of the molecular information systems. We shall demonstrate that in such an extension the above limiting transition in the communication description of the subsystem... 

Thus, the square matrix P(Xa IX b) contains only the intrafragment communications, which miss the probability propagations originating from AO of the remaining constituent atoms Xz t Xab-The atomic output reduction of P(XabIXab) [9] gives the associated condensed conditional probabilities of the associated molecular information system,... 

Entropic probes of molecular electronic structure have provided attractive tools for describing the chemical bond phenomenon in information terms. It is the main purpose of this survey to summarize alternative local entropy/information probes of molecular electronic structure, explore the information origins of chemical bonds, and present recent developments in orbital communication theory (OCT) [11,12,46,54-57]. The importance of nonadditive effects in the chemical bond phenomenon will be emphasized, and the information cascade (bridge) propagation of electronic probabilities in molecular information systems, which generate indirect bond contributions due to orbital intermediaries [58-62], will be examined. 

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