Identification of potential ATP-competitive cyclin-dependent kinase 1 inhibitors: De novo drug generation, molecular docking, and molecular dynamics simulation
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Graphical abstract
Illustration of the identification of potential ATP-competitive Cyclin-dependent kinase 1 inhibitors using de novo drug generation, molecular docking, and molecular dynamics simulation.
Keywords
De novo drug generation
Cyclin-dependent kinases 1
Rational drug design
Molecular dynamics simulation
Binding pose metadynamics
ATP-Competitive inhibitors
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© 2023 The Authors. Published by Elsevier Ltd.