What question did this study set out to answer?

To develop and validate a fast, fragment-based topological method for calculating molecular polar surface area to accelerate the prediction of drug transport and bioavailability.

September 19, 2000Journal of Medicinal Chemistry

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

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Authors

PEPeter ErtlTU Wien BRBernhard RohdeLeipzig/Halle Airport PSPaul M. SelzerBoehringer Ingelheim (United States)

Discussion

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Implication

In silico study demonstrates high-speed calculation of polar surface area across diverse chemical libraries, suggesting efficient bioavailability screening for large-scale drug discovery.

Key Points

To develop and validate a fast, fragment-based topological method for calculating molecular polar surface area to accelerate the prediction of drug transport and bioavailability.
Calculated topological polar surface area (TPSA) by summing tabulated surface contributions of 2D polar fragments rather than generating 3D molecular geometries.
Validated the algorithm on 34,810 molecules from the World Drug Index and compared predictions against published datasets of intestinal absorption, Caco-2 monolayer penetration, and blood-brain barrier permeability.
TPSA achieved an extremely high correlation with traditional 3D polar surface area calculations across 34,810 molecules (r = 0.99).
The fragment-based calculation achieved computational speeds 2 to 3 orders of magnitude faster than conventional 3D surface area calculations.

Cite This Study

Ertl et al. (2000) studied this question.

synapsesocial.com/papers/69e25ae9a0d12cb2fa5f6b22 https://doi.org/10.1021/jm000942e

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September 19, 2000Journal of Medicinal Chemistry

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

View Full Paper

Ask AI

Bookmark

Authors

PEPeter ErtlTU Wien BRBernhard RohdeLeipzig/Halle Airport PSPaul M. SelzerBoehringer Ingelheim (United States)

Discussion

Member takes

Implication

In silico study demonstrates high-speed calculation of polar surface area across diverse chemical libraries, suggesting efficient bioavailability screening for large-scale drug discovery.

Key Points

To develop and validate a fast, fragment-based topological method for calculating molecular polar surface area to accelerate the prediction of drug transport and bioavailability.
Calculated topological polar surface area (TPSA) by summing tabulated surface contributions of 2D polar fragments rather than generating 3D molecular geometries.
Validated the algorithm on 34,810 molecules from the World Drug Index and compared predictions against published datasets of intestinal absorption, Caco-2 monolayer penetration, and blood-brain barrier permeability.
TPSA achieved an extremely high correlation with traditional 3D polar surface area calculations across 34,810 molecules (r = 0.99).
The fragment-based calculation achieved computational speeds 2 to 3 orders of magnitude faster than conventional 3D surface area calculations.

Cite This Study

Ertl et al. (2000) studied this question.

synapsesocial.com/papers/69e25ae9a0d12cb2fa5f6b22 https://doi.org/10.1021/jm000942e

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