kelly1210 / cns_mpo

Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score

#CNS_MPO Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score

This code calculate the score as detailed in this publication : Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties Travis T. Wager, Xinjun Hou, Patrick R. Verhoest, and Anabella Villalobos ACS Chemical Neuroscience 2010 1 (6), 435-449 DOI: 10.1021/cn100008c

Physicochemical properties are calculated using the "cxcalc" module of ChemAxon

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        CNS MPO Score and Solubility forecaster index (3.2)

=========================== Compatibility ============================

                    Compatible with Python 2.7 & >3.5

===================== Prerequiste installations ======================

        Chemaxon Marvin suite WITH license
        cxcalc module required to work 	(used for pKa pred)
				(make sure to add cxcalc to $PATH)
        by default : C:\Program Files (x86)\ChemAxon\MarvinBeans\bin
        How to use :
                    - input the sdf file name when requested (.sdf included)
                    - the script output an sdf with name_out.sdf
                                This sdf contains the fields with :
                                        - CNS MPO Score
                                        - Solubility forecaster index (SFI)[optional]
                                        - bpKa,logD(7.4),logP,MW,HBD,Ar,TPSA
                                        - All individual components of MPO Score

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