The Developmental Therapeutics Program, DTP of the National Cancer Institute, NCI released AIDS Antiviral Screen Data which had screened approximately 40,000 compounds for anti-HIV activity. Chemical structure data of the compounds that do not have a non-disclosure agreement are made publicly available. It is also accompanied by a 3D structure generated by CORINA. Here we described a procedure to create a sample dataset for virtual screening rom HIV Antiviral Screening Dataset.
The results of the screening test released in May 2004 placed each compound in one of three categories.
- CA - Confirmed Active
- CM - Confirmed Moderately Active
- CI - Confirmed Inactive
Each compound is assigned a Cancer Chemotherapy National Service Center, NSC number, NCI's internal ID, and one of the above categories is registered as a screening test result.
There is also data on the concentration needed to see the protective effect against infected cells, EC50, where EC50 is the base 10 logarithm of the concentration of the compound that protects 50% from infected cells. There are also data on the concentration needed to inhibit the growth of uninfected cells, IC50. IC50 is the concentration of the compound that inhibits the growth of uninfected cells by 50%. Resulting data are determined from individual dose-response curves and are synthesized by trained researchers; EC50 and IC50 data are computer-generated averages and do not necessarily reflect all considerations in making a determination.
Converting MOL to SMILES: 41998 (errors 689)
Conversion finished.
{'CA': 421, 'CI': 40506, 'CM': 1066}
{0: 40506, 1: 1487}
NSC Conclusion smiles interaction
0 48 CI CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)... 0
1 78 CI C(=C/c1ccccc1)\C1=[O+][Cu-3]2([O+]=C(/C=C/c3cc... 0
2 128 CI CC(=O)N1c2ccccc2Sc2c1ccc1ccccc21 0
3 163 CI Nc1ccc(/C=C/c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 0
4 164 CI O=S(=O)(O)CCS(=O)(=O)O 0
... ... ... ... ...
41988 706739 CI CC[C@@H]1CC[C@H]2c3c([nH]c4ccc(C)cc34)[C@H]3C(... 0
41989 706740 CI Cc1ccc2[nH]c3c(c2c1)[C@@H]1CC[C@@H](C(C)(C)C)C... 0
41990 706741 CI Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C(C)(C)C)CC... 0
41991 706742 CI Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C(C)(C)C)C... 0
41992 706805 CI CCCCCC=C(c1cc(Cl)c(OC)c(-c2nc(C)no2)c1)c1cc(Cl... 0- IC50 and EC50 values.