Reetal Pai

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Bacillus thuringiensis strains are well known for the production of insecticidal proteins upon sporulation and these proteins are deposited in parasporal crystalline inclusions. The majority of these insect-specific toxins exhibit three domains in the mature toxin sequence. However, other Cry toxins are structurally and evolutionarily unrelated to this(More)
This paper reports on TEXTAL™, a deployed application that uses a variety of AI techniques to automate the process of determining the 3D structure of proteins by x-ray crystallography. The TEXTAL™ project was initiated in 1998, and the application is currently deployed in three ways: (1) a web-based interface called WebTex, operational since June 2002; (2)(More)
1 Abstract The enrichment and recall of known inhibitors in a virtual screen are correlated with the probability of finding effective inhibitors through this process. In practice, a large number of false positives are ranked higher than known inhibitors in many virtual screen results. In this paper, we use the interaction of known inhibitors across a range(More)
Computational analyses of protein structure-function relationships have traditionally been based on sequence homology, fold family analysis and 3D motifs/templates. Previous structure-based approaches characterize and compare active sites based on global shape and electrostatic properties. But, these methodologies are unable to capture similarities between(More)
UNLABELLED X-ray crystallography is the most widely used method to determine the 3D structure of protein molecules. One of the most difficult steps in protein crystallography is model-building, which consists of constructing a backbone and then amino acid side chains into an electron density map. Interpretation of electron density maps represents a major(More)
TEXTAL is a computer program that automatically-interprets electron density maps to determine the atomic structures of proteins through X-ray crystallography. Electron density maps are traditionally interpreted by visually fitting atoms into density patterns. This manual process can be time-consuming and error prone, even for expert crystallo-graphers.(More)
X-ray crystallography is the most widely used method for determining the three-dimensional structures of proteins and other macromolecules. One of the most difficult steps in crystallography is interpreting the 3D image of the electron density cloud surrounding the protein. This is often done manually by crystallographers and is very time-consuming and(More)
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