2012; Bursavich et al., 2013). In the current study Pyrrolo pyridine derivatives were used to develop 3D-QSAR models for designing of TTK inhibitors with improved activity. To the best of our ...

This workflow combines two rigorous computational approaches: 3D-quantitative structure activity relationships (3D-QSAR) with shape and electrostatic descriptors2, and free energy perturbation (FEP) ...

State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China ...