The apo structures were obtained from PDB using the following PDB IDs: 2OSS 59 for BRD4-2, 1H27 for CDK2, 1R1W for cMET, 3ZSL for Galectin, 3O17 for JNK1, 1WFC for P38, 4HTZ for PDE2 and 4F0I for TrkA. For structures downloaded from PDB, all crystal water molecules within 5 Å of the protein were retained. Protonation states and tautomeric forms of histidine residues were kept consistent with previous studies. Any missing residues are modelled using ModLoop . GAFF (v2) 67 parameters were used to prepare ligand molecules with charges calculated using AM1-BCC model . The AMBER ff14SBonlysc or ff14SB force field was used to parameterise all proteins. Our systems were solvated in an orthorhombic TIP3P water box with at least a 14 Å solvent in all directions. Sodium and chloride ions were used to neutralize the system electrostatically employing Joung-Cheatham ion parameters . AmberTools20 72 was used to perform parameterisations and prepare all models.