Identification of new potential HIV-1 reverse transcriptase inhibitors by QSAR modeling and structure-based virtual screening.

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) have gained a definitive place due to their unique antiviral potency, high specificity and low toxicity in antiretroviral combination therapies which are used to treat HIV. To design more specific HIV-1 inhibitors, 218 diverse non-nucleoside reverse transcriptase inhibitors with their EC values were collected. Then, different types of molecular descriptors were calculated.