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Items: 7


Predicting drug-target interactions by dual-network integrated logistic matrix factorization.

Hao M, Bryant SH, Wang Y.

Sci Rep. 2017 Jan 12;7:40376. doi: 10.1038/srep40376.


Extrapolative prediction using physically-based QSAR.

Cleves AE, Jain AN.

J Comput Aided Mol Des. 2016 Feb;30(2):127-52. doi: 10.1007/s10822-016-9896-1.


A structure-guided approach for protein pocket modeling and affinity prediction.

Varela R, Cleves AE, Spitzer R, Jain AN.

J Comput Aided Mol Des. 2013 Nov;27(11):917-34. doi: 10.1007/s10822-013-9688-9.


Iterative refinement of a binding pocket model: active computational steering of lead optimization.

Varela R, Walters WP, Goldman BB, Jain AN.

J Med Chem. 2012 Oct 25;55(20):8926-42. doi: 10.1021/jm301210j.


Does your model weigh the same as a duck?

Jain AN, Cleves AE.

J Comput Aided Mol Des. 2012 Jan;26(1):57-67. doi: 10.1007/s10822-011-9530-1.


Surface-based protein binding pocket similarity.

Spitzer R, Cleves AE, Jain AN.

Proteins. 2011 Sep;79(9):2746-63. doi: 10.1002/prot.23103.


QMOD: physically meaningful QSAR.

Jain AN.

J Comput Aided Mol Des. 2010 Oct;24(10):865-78. doi: 10.1007/s10822-010-9379-8.

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