Progress of computational methods in chemistry together with demand for predictive approaches have increased the role of the extensive coverage of chemical space. Molecular screening has become a major effort in biochemistry and molecular material design. The next step to be made is an exhaustive mapping of the molecules and reaction pathways between them where theory and computations generate the information about the regions of the chemical space that are inaccessible to or overlooked by synthetic chemistry.The talk presents SocialMol � a �molecular social network� engine for data-driven computational studies of complex chemical networks. SocialMol includes a scalable database capability, tools for interaction with quantum chemical packages, analysis of the network via unsupervised machine-learning, and web-friendly visualization of the data. It is envisioned as an open-ended, open-access scientific user facility that supports a broad range of research associated with screening of the elements of chemical space such as molecules and reactions.Screening of the chemical space amounts to traversing a coarse-grained representation of quantum chemical potential energy surface (PES) of an unrestricted stoichiometry. The coarse graining is achieved by mapping between PES and Lewis representation of molecular structure so that moves between PES domains of local minima are mapped on reactions in symbolic notations. Quantum chemistry delivers basic energetic characteristics along the pathways. Analysis of the network structure aims to a) establish modular components of the chemical space in kinetically and thermodynamically controlled regimes, b) evaluate optimal pathways and their evolution in response to external parameters.The current project run on SocialMol is mapping of the prebiotic chemical space and compilation of a �Prebiotic Atlas�. We will discuss the recent results concerning the structure of a landscape of reductive cycles that incorporates reductive citric acid cycle.

Molecular social network: Engine for studies of complex reaction networks

248th National Meeting (2014)

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