ComputOrgChem Unisa

PharmaCore

PharmaCore is an innovative methodology for the automatic development of 3D structure-based pharmacophores. For further details about this type of pharmacophores and their importance, please refer to the corresponding papers1,2. The manuscript concerning the development of PharmaCore is currently submitted to the Journal of Chemical Information and Modeling.

Considering that the distribution of the outputs deriving from Phase elaboration is not possible due to license terms, we can only provide the superimposed ligands but the Phase elaboration must be run on the user’s machine following the protocol reported in this paper (submitted to the Journal of Chemical Information and Modeling). In addition to the ligands’ structures, the user will receive a csv file with the RMSD between each complex and the reference one, and a file containing the Tanimoto index calculated for all the ligands. For any enquiry, please contact us!

To request a submission, please use the form below.

Instructions:

Once you have submitted your form, the results will be sent from pharmacore@computorgchemunisa.org directly to the mail you provided as a zip file (check your Spam folder).

If the folder received is empty, you have either inserted the wrong UniProt ID, or the target you selected has less than 4 protein/ligand complexes deposited in the Protein Data Bank.

The total required time may vary from minutes to several hours depending on the number of complexes used or the hypotheses developed.

If your elaboration is taking too long (more than 48 hours), please contact us.