Is there any tool to calculate a total polar surface area (TPSA) and total volume of a chemical structure computationally.
hi you can use QikProp (schrodinger). The tool is able to calculate the properties that you have highlighted ..
Simone Brogi Sir,
Schrodinger is paid software, Is any free tool for calculation of total polar surface area (TPSA) and total volume of a chemical structure
Hi
You can use the Drug-likeness Tool (DruLiTo) for calculations of your desire parameres. This software is free and can be downloaded from linked given below
http://www.niper.gov.in/pi_dev_tools/DruLiToWeb/DruLiTo_index.html
Ram Najar Kushwaha Ji,
Thank you for responding,
I went through that tool you have mentioned but only polar surface area was mentioned in various drug likes molecule screening methods, but not to volume calculation.
You can use molinspiration website http://www.molinspiration.com/cgi-bin/properties
u can use molsoft tool,osiris and molinspiration for TPSA and TV of lead compounds.
Thank you K. Venkateswara Swamy Sir... and Mahadev Asaram Jadhav Sir...
You can try the free open source software PaDEL-Descriptor, for the calculation of molecular descriptors and fingerprints. The best input format is MDL MOL, but also SMILES, SDF and HIN files work good. This is the url:
http://padel.nus.edu.sg/software/padeldescriptor/index.html
Please note that this software is now included in QSARINS (www.qsar.it)
Just a note: as far as I know, the "T" in TPSA stands for "Topological", not "total". This means that the polar surface area is calculated from the 2D structure, using pre-defined increments for the different functional groups (+ corrections for neighboring atoms).
As Sandro pointed out T stands for topological and not total.
There are different tools that can be used to calculate TPSA, it is included in Dragon software too (https://chm.kode-solutions.net/products_dragon.php) and in the free Dragon version on VCCLAB (http://vcclab.org/lab/edragon/)
Go to Calculation of molecular properties and bioactivity score
http://www.molinspiration.com/cgi-bin/properties
and load your file in SMILES format.
I agree to Bruno Cramer sir, Molinspiration is very good tool.
http://www.molinspiration.com/cgi-bin/properties
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