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Amino Acid Quantitative Structure-Property Relationship Database
 

Amino Acid Property Prediction


Predict van der Waals volume (ref.1)

Amino Acid formula
Number of Aromatic Ring(s)
Number of Non-Aromatic Ring(s)

Convert SMILES to SDF (ref. 2)

Compound SMILES

Amino Acid LogP Prediction (ref. 3)

Amino Acid SMILES

Amino Acid pKa Prediction (ref. 4)

References:

1. Zhao, Y.H., Abraham, M.H. and Zissimos, A.M. (2003) Fast calculation of van der Waals volume as a sum of atomic and bond contributions and its application to drug compounds. J Org Chem, 68, 7368-7373.

2. http://cheminfo.informatics.indiana.edu/~rguha/

3. Tetko, I.V., Gasteiger, J., Todeschini, R., Mauri, A., Livingstone, D., Ertl, P., Palyulin, V. A., Radchenko, E. V., Zefirov, N. S., Makarenko, A. S., Tanchuk, V. Y., Prokopenko, V. V. (2005) Virtual computational chemistry laboratory - design and description, J. Comput. Aid. Mol. Des., 19, 453-63.

4. Pallas