In Silico Tools for Drug Leads

 
 

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LIDAEUS: LIgand Discovery At Edinburgh UniverSity


We have written a modular in-silico screening program called Lidaeus. The modular nature allows us to easily experiment with new scoring and posing methods. Additionally this has now been implemented on the University BlueGene L system allowing us to screen millions of compounds in hours rather than the weeks required.

 

EDULISS: EDinburgh University LIgand Selection System


We have combined our extensive collection of small molecule structures (+5.3 million) with an SQL database, named EDULISS, containing physical, chemical and toxilogical data to allow us to preselect compounds for any given ligand design problem before entering them into the protein interaction modelling phase of the experiment. A web-based interface of EDULISS has been established to provide drug discovery community use of the resource in Edinburgh and eventually throughout the world.


MESPEUS: Metal Sites in Proteins at Edinburgh UniverSity


This database can display information on all the metal sites in one protein, specified by pdbcode, or on all the metal sites which contain a particular type of interaction such as Zn with histidine, or Ca with main chain carbonyl oxygen. The amino acid residues and other groups around any individual metal site can be displayed graphically. Distances, angles and coordination geometry are accessible.

 

STP: Predicting Protein Binding Sites


STP is a handy tool for predicting the location of binding sites. STP relies on the propensities of triplet patterns to indicate whether a patch is likely to be a binding site or not.

 

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contacts:


Facilities Manager:

Dr. Martin Wear

Rm. Swann 3.20

Tel (+44) 0131 6507054

Fax (+44) 0131 6507055

email: martin.wear@ed.ac.uk


In Silico screening/database mining:

Dr. Paul Taylor

Rm. PWB 113

Tel (+44) 0131 6507058

Fax (+44) 0131 6507055

email: prt@staffmail.ed.ac.uk


Protein Technologist:

Dr. Matt Nowicki

Rm. Swann 3.19

Tel (+44) 0131 6507054

Fax (+44) 0131 6507055

email: matthew.nowicki@ed.ac.uk


Facilities:


Protein Production

Biophysical Characterisation

In Silico Screening

Training


Links:


On-line Booking

Core Column Library


Access Charges/Costs:


Access Charges/Costs

 

Location:

The University of Edinburgh,

Level 3 Michael Swann Building,

King’s Buildings,

Mayfield Rd.,

EH9 3JR,

UK


Lab 3.10

In Silico Tools for Screening for Drug Leads