Raport de cercetare - Lorentz JÄNTSCHI

Similarity Assessment with PDR-FP
Relevance of Complexity Effects
Tversky Similarity
Relevance of Complexity Effects
Activity Classes of Different Avg. Size
Pairwise Tversky Similarity
Complexity Effects
Weighted Tversky Coefficient
Random Reduction of Bit Density
o Diversity Analysis and Library Design
Diversity Analysis
• Measuring diversity
• Selecting diverse subsets
• Computational filtering
Combinatorial Library Design
• Designing libraries optimised on multiple properties
• Reduced Graphs as Molecular Descriptors
o De novo Design
De Novo Design Concepts
Adaptive Walk in a “Fitness Landscape”
What is a Molecule?
Local Neighborhood Search
Local Neighborhood Strategies
Elements of Artificial Adaptive Systems
Ant Colony Optimization. A Simple Combinatorial Case: Peptide Design
Ant System for Combinatorial Design
Principle of Evolutionary Strategies
Algorithm of the (1,λ) Evolution Strategy
De novo Fragment Assembly
Operators of Evolutionary Optimization
Particle Swarm Optimization (PSO)
Visualization of Particle Trajectories
COLIBREE®: Combinatorial Library Breeding
Self-Organizing Map (SOM)
Pharmacophore Road Map of Chemical Space
o Lessons learned from modelling bioactivity - what works and what doesn't
Dynamic pharmacophores in the 5HT1b/d GPCR
• An introduction to designing 5-HT1B ligands
• 5-HT1B pharmacophore development
• Homology modelling based on the beta-2 crystal structure
• Dynamic pharmacophores
• Efficacy models
Moving on to Structure-Activity/Property models - some observations
• How reliable are solubility data?
• ‘Solubility’ in the literature
• So, we have created a Solubility Challenge
• Methods to discover models
• Property behaviour
• So - does (Q)SAR work?
• Overfitting and cross validation: three papers to read by Hawkins
• A simple model example, again using solubility - putting in
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