Screen3D: A Ligand-based 3D Similarity Search without Conformational Sampling

presentation · 8 years ago
by David Deng (ChemAxon)
A novel virtual screening method, without the need for sampling the conformational space, is introduced in this presentation. Two approaches are included in this method. The first algorithm is based on flexible alignment of molecular shapes. The shapes are colored by chemical or pharmacophore properties, while all rotatable bonds are allowed to turn during the overlay process. The second approach is based on descriptors of conformational flexibility. The 3D descriptor is generated from intra-molecular distances. Both approaches treat the conformational space in a continuous manner to avoid missing the optimal conformation. Therefore, a pre-screening conformation sampling is not needed. Both approaches have been tested for their speed and efficiency on libraries with decoys, and the result is compared to other similarity based methods. Download slides