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Despite vigorous studies, effective nonnucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) are still in demand, not only due to toxicity and detrimental side effects of currently used drugs but also because of the emergence of multidrug-resistant viral strains. In this contribution, we present results of docking of 47 inhibitors to 107 allosteric centers of HIV-1 reverse transcriptase. Based on the average binding scores, we have constructed QSAR equations to elucidate directions of further developments in the inhibitor design that come from this structural data.   Electronic supplementary material  The online version of this article (10.1007/s00894-017-3489-3) contains supplementary material, which is available to authorized users.

What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?