A N Jain
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Explore the profile of A N Jain including associated specialties, affiliations and a list of published articles.
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15
Citations
740
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Recent Articles
1.
Snijders A, Nowak N, Segraves R, Blackwood S, Brown N, Conroy J, et al.
Nat Genet
. 2001 Nov;
29(3):263-4.
PMID: 11687795
We have assembled arrays of approximately 2,400 BAC clones for measurement of DNA copy number across the human genome. The arrays provide precise measurement (s.d. of log2 ratios=0.05-0.10) in cell...
2.
Jain A, Chin K, Borresen-Dale A, Erikstein B, Eynstein Lonning P, Kaaresen R, et al.
Proc Natl Acad Sci U S A
. 2001 Jul;
98(14):7952-7.
PMID: 11438741
We present a general method for rigorously identifying correlations between variations in large-scale molecular profiles and outcomes and apply it to chromosomal comparative genomic hybridization data from a set of...
3.
Jain A
J Comput Aided Mol Des
. 2000 Mar;
14(2):199-213.
PMID: 10721506
Recognition of small molecules by proteins depends on three-dimensional molecular surface complementarity. However, the dominant techniques for analyzing the similarity of small molecules are based on two-dimensional chemical structure, with...
4.
Ghuloum A, Sage C, Jain A
J Med Chem
. 1999 May;
42(10):1739-48.
PMID: 10346926
We define a novel numerical molecular representation, called the molecular hashkey, that captures sufficient information about a molecule to predict pharmaceutically interesting properties directly from three-dimensional molecular structure. The molecular...
5.
Mount J, Ruppert J, Welch W, Jain A
J Med Chem
. 1999 Jan;
42(1):60-6.
PMID: 9888833
IcePick is a system for computationally selecting diverse sets of molecules. It computes the dissimilarity of the surface-accessible features of two molecules, taking into account conformational flexibility. Then, the intrinsic...
6.
Ruppert J, Welch W, Jain A
Protein Sci
. 1997 Mar;
6(3):524-33.
PMID: 9070435
Molecular docking is a popular way to screen for novel drug compounds. The method involves aligning small molecules to a protein structure and estimating their binding affinity. To do this...
7.
Jain A
J Comput Aided Mol Des
. 1996 Oct;
10(5):427-40.
PMID: 8951652
Exploitation of protein structures for potential drug leads by molecular docking is critically dependent on methods for scoring putative protein-ligand interactions. An ideal function for scoring must exhibit predictive accuracy...
8.
Welch W, Ruppert J, Jain A
Chem Biol
. 1996 Jun;
3(6):449-62.
PMID: 8807875
Background: Molecular docking seeks to predict the geometry and affinity of the binding of a small molecule to a given protein of known structure. Rigid docking has long been used...
9.
Jain A, Harris N, Park J
J Med Chem
. 1995 Apr;
38(8):1295-308.
PMID: 7731016
We present enhancements to the Compass algorithm that automatically deduce interchemotype relationships and generate predictive quantitative models of receptor binding based solely on structure-activity data. We applied the technique to...
10.
Jain A, Dietterich T, Lathrop R, Chapman D, Critchlow Jr R, Bauer B, et al.
J Comput Aided Mol Des
. 1994 Dec;
8(6):635-52.
PMID: 7738601
Building predictive models for iterative drug design in the absence of a known target protein structure is an important challenge. We present a novel technique, Compass, that removes a major...