Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors
Bharti Devi, Sumukh Satyanarayana Vasishta, Bhanuranjan Das, Anurag T. K. Baidya, Rahul Salmon Rampa, Manoj K. Mahapatra, Rajnish Kumar
Topics & Concepts
ADMEVirtual screeningMolecular dynamicsIdentification (biology)Ligand (biochemistry)ChemistryComputational chemistryComputer scienceCombinatorial chemistryBiological systemBiochemistryBiologyReceptorIn vitroBotanyProtein Tyrosine PhosphatasesBioactive Compounds and Antitumor AgentsGalectins and Cancer Biology