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Database preparation Property calculation | ||||
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Database preparation Property calculation | ||||
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Filter implements the topological polar-surface area (TPSA) algorithm developed by Ertl et al [6]. In Ertl's publication, use of TPSA both with and without accounting for phosphorus and sulfur surface-area is reported. However, evidence shows that in most PK applications one is better off not counting the contributions of phosphorus and sulfur atoms toward the total TPSA for a molecule. Filter's implementation of TPSA allows either inclusion or exclusion of phosphorus and sulfur surface area with the default being not including it (see PSA_USE_SandP in the filter file). One should be aware that TPSA values are mildly sensitive to the protonation state of a molecule. If the pkaNorm parameter is false, the TPSA value is calculated using the input structure and if pkaNorm is true, the TPSA is calculated using the pKa normalized molecular structure.
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Database preparation Property calculation | ||||
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