SDsearch feature overview

Chemical property filters Number of non-hydrogen atoms Molecular weights Number of hydrogen bond acceptors Number of hydrogen bond donors

Solubility (cLogP) Number of rotatable bonds Accessible polar surface area

Chemical substructure selections Evaluation of exposed ligand-protein interaction groups Evaluation of single or multiple SMILES strings

C=O , C-N=C c2ccc1cnncc1c2 [H]N2CCSc1ccccc12 [H]N2CCN(C)c1ccccc12

Fast docking process Fully automated superposition of library compounds onto target fragments placed in the protein site - allows scaffold hopping Generation of low energy conformers Evaluation of steric clashes between conformers and the protein target site Evaluation of conformers versus user-defined markers

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