Flexibility of Important HIV-1 Targets and in silico Design of anti- HIV Drugs

Conclusion: We have emphasized the importance of incorporating receptor flexibility in molecular docking and QSAR studies. The benefits of allowing receptor flexibility during docking small molecules are vividly evident as the rate of picking false positives is significantly reduced. Similarly, the mechanism of binding and the type of interactions that dominate to exhibit tight binding can be explained by higher dimensional QSAR models, i.e., 4D-QSAR, which includes conformational flexibility.

Source: Current Chemical Biology - July 16, 2018 Category: Biochemistry Source Type: research