We have used docking, virtual screening, pharmacophore modeling, molecular interaction fields, molecular
dynamics and pharmacokinetic-toxicity analyses in order to propose novel potential CDK2 inhibitors for cancer treatment.
We also have proposed molecular modifications of known inhibitors and evaluated them with respect to pharmacodynamic
and pharmacokinetic-toxicity properties. Four proposals have been selected and they indicate new and
improved polar and hydrophobic interactions with the enzyme, as well as good pharmacotherapeutic profiles.