Molecular structure matching by simulated annealing. I. A comparison between different cooling schedules. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1990)

Molecular structure matching by simulated annealing. II. An exploration of the evolution of configuration landscape problems. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1990)

Molecular structure matching by simulated annealing. III. The incorporation of null correspondences into the matching problem. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1991)

Molecular structure matching by simulated annealing. IV. Classification of atom correspondences in sets of dissimilar molecules. - M. C. Papadopoulos; P. M. Dean (J. Comput. Aided Mol. Des., 1991)

Automated site-directed drug design: The generation of a basic set of fragments to be used for automated structure assembly. - P.-L. Chau; Philip M. Dean (J. Comput. Aided Mol. Des., 1992)

Automated site-directed drug design: Searches of the Cambridge Structural Database for bond lengths in molecular fragments to be used for automated structure assembly. - P.-L. Chau; Philip M. Dean (J. Comput. Aided Mol. Des., 1992)

Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments. - P.-L. Chau; Philip M. Dean (J. Comput. Aided Mol. Des., 1992)

An exploration of a novel strategy for superposing several flexible molecules. - Tim D. J. Perkins; Philip M. Dean (J. Comput. Aided Mol. Des., 1993)

Electrostatic complementarity between proteins and ligands. 1. Charge disposition, dielectric and interface effects. - P.-L. Chau; Philip M. Dean (J. Comput. Aided Mol. Des., 1994)

Electrostatic complementarity between proteins and ligands. 2. Ligand moieties. - P.-L. Chau; Philip M. Dean (J. Comput. Aided Mol. Des., 1994)

Electrostatic complementarity between proteins and ligands. 3. Structural basis. - P.-L. Chau; Philip M. Dean (J. Comput. Aided Mol. Des., 1994)

The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

The atom assignment problem in automated de novo drug design. 2. A method for molecular graph and fragment perception. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

The atom assignment problem in automated de novo drug design. 3. Algorithms for optimization of fragment placement onto 3D molecular graphs. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

The atom assignment problem in automated de novo drug design. 4. Tests for site-directed fragment placement based on molecular complementarity. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

The atom assignment problem in automated de novo drug design. 5. Tests for envelope-directed fragment placement based on molecular similarity. - M. T. Barakat; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

Molecular surface-volume and property matching to superpose flexible dissimilar molecules. - Tim D. J. Perkins; J. E. J. Mills; Philip M. Dean (J. Comput. Aided Mol. Des., 1995)

Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions. - C. S. Poornima; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

Hydration in drug design. 2. Influence of local site surface shape on water binding. - C. S. Poornima; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins. - C. S. Poornima; P. M. Dean (J. Comput. Aided Mol. Des., 1995)

Three-dimensional hydrogen-bond geometry and probability information from a crystal survey. - J. E. J. Mills; Philip M. Dean (J. Comput. Aided Mol. Des., 1996)

An automated method for predicting the positions of hydrogen-bonding atoms in binding sites. - J. E. J. Mills; Tim D. J. Perkins; Philip M. Dean (J. Comput. Aided Mol. Des., 1997)

Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design. - Nikolay P. Todorov; Philip M. Dean (J. Comput. Aided Mol. Des., 1997)

A branch-and-bound method for optimal atom-type assignment in de novo ligand design. - Nikolay P. Todorov; Philip M. Dean (J. Comput. Aided Mol. Des., 1998)

Design criteria for molecular mimics of fragments of the beta-turn. 1. C-alpha atom analysis. - S. L. Garland; Philip M. Dean (J. Comput. Aided Mol. Des., 1999)

Design criteria for molecular mimics of fragments of the beta-turn. 2. C-alpha-C-beta bond vector analysis. - S. L. Garland; Philip M. Dean (J. Comput. Aided Mol. Des., 1999)

Slate: A method for the superposition of flexible ligands. - J. E. J. Mills; Iwan J. P. de Esch; Tim D. J. Perkins; Philip M. Dean (J. Comput. Aided Mol. Des., 2001)

A validation study on the practical use of automated de novo design. - Martin Stahl; Nikolay P. Todorov; Timothy James; Harald Mauser; Hans-Joachim Böhm; Philip M. Dean (J. Comput. Aided Mol. Des., 2002)

Exhaustive de novo Design of Low-Molecular-Weight Fragments Against the ATP-Binding Site of DNA-Gyrase. - Stuart Firth-Clark; Nikolay P. Todorov; Ian L. Alberts; Anthony Williams; Timothy James; Philip M. Dean (J. Chem. Inf. Model., 2006)

QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity. - Nikolay P. Todorov; Ian L. Alberts; Iwan J. P. de Esch; Philip M. Dean (J. Chem. Inf. Model., 2007)