Future Directions in Molecular Surface Pattern Matching and QM Properties

1. Critical features Dave Whitley Pattern matching on surfaces Martin Swain Molecular surfaces QM properties presented on surface Data reduction and QSAR Brian Hudson Summary Compound screening Spherical harmonic representation Dave Ritchie

2. Future directions • High-throughput ligand docking • Superimposition of ligand and a “negative” of the receptor • Scoring function development • Use of the fields to drive simulation • Use of the fields to derive intermolecular forces • Rigid-body motions – long time-step MD, or Monte Carlo • Anisotropic atomic representations • Free energy calculations • Conformational dependence and modelling

3. Future directions • Spherical harmonics • 3D database searching – including fragment matching • Binding site identification • Ligand building from the surface properties • New descriptors • Use of expansion coefficients as properties • Higher moments • Further development of critical points and pattern matching • Further quantum mechanical developments

4. A hierarchy of methods • Rapid screening using computationally fast approaches • 3D fields – Cresset • On reduced set: • Semi-empirical property calculations and alignments • Low dimensionality spherical harmonics • On most interesting molecules: • Higher order theory • Large harmonic expansions • More accurate molecular representations are used as appropriate, as resources allow