Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations. - Iffat Habib; Tahir Ali Chohan; Talha Ali Chohan; Fakhra Batool; Umair Khurshid; Anjum Khursheed; Ali Raza; Mukhtar Ansari; Arshad Hussain; Sirajudheen Anwar; Nasser A. Awadh Ali; Hammad Saleem (Comput. Biol. Chem., 2024)