a Training School financed by the TMR Programme, Div. XII, EEC, Bruxelles

Thu - May 13
8:45 Welcome - Paola Spadon, Lodovico Riva di Sanseverino,Tom Blundell
9:00 C.3.2. The design of supramolecular materials - Jean-Marie Lehn
10:00 C 4.1.Genomics, protein superfamilies & identification of function - Tom Blundell
11:00 Coffee break
11:30 Introduction to the conference - Suzanne Fortier and Tom Blundell
11:45 A.0 Introduction to data mining - Suzanne Fortier
12:30 Lunch break
14:30 A.1.1. Introduction to knowledge representation for machine learning and
knowledge discovery - Janice Glasgow
15:15 A.2.1. Overview of machine learning approaches - Richard Lathrop
16:00 Coffee break
16:30 A.1.2. Data acquisition in the Protein Data Bank - Helen Berman
17:15 A.1.3. Validating and archiving protein structures - Shoshana Wodak
18:00 A.1.4. Acquisition and validation of data in the Cambridge Structural Database - Frank Allen

 Fri - May 14 
8.30 A.2.2. Introduction to case-based reasoning - Janice Glasgow
9:00 A.2.3. Introduction to neural networks - Sorin Draghici
9.30 A.2.4. Introduction to inductive learning approaches - Ross King
10:00 Coffee break
10:30 A.3.1. Using molecular similarity analysis as a tool in drug discovery and lead optimization - Doug Rohrer
11.15 A.3.2. Structure-based comparison and classification of proteins - Tom Blundell
12:00 A.3.3. Methods for comparing protein structures - Christine Orengo
12:45 Lunch/Computing workshop: F1 Data bases exploration
15:30 Coffee break
16:00 Poster preview - 17:00 Poster session

Sat - May 15
9:00 A.3.4. Multi-resolution analyses of molecular properties: from small molecules to large material systems - Laurence Leherte
9.45 B.1.1. Browsing, querying & mining the crystallographic databases - Helen Berman
10:30 Coffee break
11:00 B.1.2 The EBI's project to make the macromolecular structure database relational - John Irwin
11:45 B.3.2. Application of conceptual clustering approaches to crystallographic data -Suzanne Fortier
12:30 Lunch break
14:30 B.3.1. Experiences with numerical methods of data analysis applied to the
Cambridge Structural Database - Frank Allen
15:15 B.3.8. Integrating molecular structure & inductive logic programming - Ross King
16:00 Coffee break
16:30 B.3.5. Introduction to genetic algorithms and their use in data mining - Daniel Vercauteren
17:15 B.3.4. Using information from Structural Databases to design new protein ligands. Gerhard Klebe

Sun - May 16
11:00 B.3.3. Statistical clustering approaches and their use for classifying molecular
structures - Larry Hunter
11:45 B.3.6. What can we learn from protein family databases? - Phil Bourne
12:30 B.3.7. Deriving rules for predicting protein structures from sequences - Shoshana Wodak
12:30 Lunch break
16:00 B.2.1 Knowledge base library generation in the Cambridge Structural Database - Frank Allen
16.45 B.2.2. Temporal & global trends in macromolecular structure data - Phil Bourne

Mon - May 17

9:00 C.2.3. Possible strategies for lead finding by virtual database screening - Gerhard Klebe
9:45 C.2.2. Applications of genetic algorithms to ligand design - Daniel Vercauteren
10:30 Coffee break
11:00 C.2.1. Applications of multiresolution analyses to similarity search: a Monte Carlo approach for structure-activity studies - Laurence Leherte
12:30 Lunch/Computing workshop: F2 Data mining tools
15:30 Coffee break
16:00 C.4.2. Nuggets found in mining the RCSB-PDB database - Phil Bourne
16:45 C.4.4. Comparative protein structure modelling in genomics - Andrej Sali

Tue - May 18

9:00 C.3.1 Diversity and certainty – database research in crystal engineering -Gautam Desiraju
10:00 B.2.3 The Development and Application of Knowledge-Based Approaches to Molecular Design - Robin Taylor
11:00 Coffee break
12:00 Excursion

Wed - May 19

9:00 C.1.1. The CATH database of domain structures - Christine Orengo
9:45 C.1.2. Knowledge extraction techniques used in protein structure prediction -
Richard Lathrop
10:30 Coffee break
11:00 C.1.3. Protein structure/sequence comparisons using molecular similarity methods - Doug Rohrer
11:45 C.1.4. Comparative protein structure modelling by satisfaction of spatial restraints - Andrej Sali
12:30 Lunch break
15:30 E.1. Panel Discussion on needs in methodologies and infrastructure for data mining in the 21st century - Organized by Suzanne Fortier
17:00 Closing remarks

Note : joint lectures with the "Crystal Engineering" course are in bold character