Software
Calculation software:
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Elements
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Electron properties calculation (Search for critical points of electron density)
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1-102 (H-No)
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3D and 4D QSAR model construction for further prognosis of My BioActivity
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1-102 (H-No)
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Biological activity prediction
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1-102 (H-No)
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Integration over atomic basins (no print of basins)
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1-102 (H-No)
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Integration over atomic basins
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1-102 (H-No)
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Superimposition of molecules
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1-102 (H-No)
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Superimposition of conformers of 4D structure (only for file_mc.sdf files made by ChemoSophia software)
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1-102 (H-No)
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Physicochemical properties for ELEMENTORGANIC and INORGANIC molecules- enthalpy, entropy, Gibbs free energy
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1-39 (H-Y), except inert gases 2,10,18,36(He, Ne, Ar, Kr)
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Physicochemical properties for ORGANIC molecules - enthalpy, entropy, Gibbs free energy, heat capacity (specific heat), bioconcentration factor
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Physicochemical properties for organic molecules:
pKa for acids
pKa for bases
logP(P is octanol - water partitition coefficient)
Density of liquids
Critical parameters (critical pressure, critical volume, critical temperature, critical density)
Virial coefficients for van der Waals equation
Boiling point
Toxicity
Water solubility
Melting point
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Calculation of descriptors
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1-102 (H-No)
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Calculation of Descriptors for Multi-Conformational Model
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1-102 (H-No)
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ChemoSophia elastic molecular model
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1-102 (H-No)
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ChemoSophia partial activity prediction (biological activity prediction for multiconformational model (4D model))
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Optimization software:
Local minimum search
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Fast restricted global minimum search
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Extended global minimum search
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Extended global minimum search+construction of multiconformational molecular model
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Extended global minimum search+construction of multiconformational molecular model for chiral molecules without inversion
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organogens and halogens: 1,6,7,8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Local minimum search for large molecules
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Hydrogens positions refinement
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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