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On the Effects of Permuted Input on Conformational Sampling of Drug-like Molecules
 

Summary: On the Effects of Permuted Input on
Conformational Sampling of Drug-like Molecules:
an Evaluation of Stochastic Proximity Embedding
Dimitris K. Agrafiotis1,
*, Deepak
Bandyopadhyay1
, Giorgio Carta2
, Andrew
J. S. Knox2
and David G. Lloyd2
1
Johnson & Johnson Pharmaceutical Research & Development,
L.L.C., 665 Stockton Drive, Exton, PA 19341, USA
2
Molecular Design Group, School of Biochemistry and Immunology,
Trinity College Dublin, Dublin 2, Ireland
*Corresponding author: Dimitris K. Agrafiotis,
dagrafio@prdus.jnj.com
Conformational sampling is a problem of central
importance in computer-aided drug design. A good

  

Source: Agrafiotis, Dimitris K. - Molecular Design and Informatics Group, Johnson & Johnson Pharmaceutical Research and Development

 

Collections: Chemistry; Computer Technologies and Information Sciences