药物设计方面的课件——Chemoinformatics tools for lead discovery
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Prof Peter Willett 的一份关于药物设计方面的课件——Chemoinformatics tools for lead discovery
Sheffield University 的 Prof Peter Willett 的一份关于药物设计方面的课件！绝对的精品！！！ “Chemoinformatics tools for lead discovery
Chemoinformatics tools for lead discovery
Peter Willett, University of Sheffield, UK
Overview of talk
Approaches to virtual screening
Fingerprint-based similarity searching
Turbo similarity searching
Conclusions
Virtual screening
The huge numbers of molecules available in public and in-house databases means that there is a requirement for tools to rank compounds in order of decreasing probability of activity
Range of methods available, varying in the sophistication and the amount of information that is available
Use of structure-based methods when an X-ray structure for the biological target is available
If this is not the case then must make use of information about (potential) ligands
Ligand-Based Methods
Similarity searching
Use when just a single bioactive reference structure is available
3D pharmacophore searching
Use when it has been possible to carry out a pharmacophore mapping exercise 3;
Machine learning
Use when a fair number of both actives and inactives have been identified Similarity Searching:
Use of a similarity measure to quantify the resemblance between an active target, or reference, structure and each database structure
The similar property principle means that high-ranked structures are likely to have similar activities to that of the target structure
Similarity searching hence provides an obvious way of following-up on an initial active
Similarity searching: II
Many ways in which the similarity between two molecules can be computed A similarity measure has two components
A structure representation
A similarity coefficient to compare two representations
Most operational systems use similarity measures based on 2D fingerprints and the Tanimoto coefficient
Fragment bit-strings (fingerprints)
Originally developed for 2D substructure search comK
Similarity is based on the fragments common to two molecules
Widely used in both in-house and commercial chemoinformatics systemsSimilarity coefficients
Tanimoto coefficient for binary bit strings
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