Ligand efficiency as a guide in fragment hit selection and optimization

S. Schultes; C. de Graaf; E.J.J. Haaksma; I.J. De Esch; R. Leurs; O. Krämer

doi:10.1016/j.ddtec.2010.11.003

Ligand efficiency as a guide in fragment hit selection and optimization

S. Schultes, C. de Graaf, E.J.J. Haaksma, I.J. De Esch, R. Leurs, O. Krämer

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Fragment-based screening (FBS) has become an established approach for hit identification. Starting points identified by FBS, are small fragments that require substantial modification to become leads. As fragments are different from classical hits a process tailored for fragment evolution is required. Scores for ligand efficiency have been proposed as guides for this process. Here we review how these have been applied to guide the selection and optimization of fragment hits. © 2010 Elsevier Ltd. All rights reserved.

Original language	English
Pages (from-to)	149-156
Number of pages	55
Journal	Drug Discovery Today
Volume	7
Issue number	3
DOIs	https://doi.org/10.1016/j.ddtec.2010.11.003
Publication status	Published - 2010

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title = "Ligand efficiency as a guide in fragment hit selection and optimization",

abstract = "Fragment-based screening (FBS) has become an established approach for hit identification. Starting points identified by FBS, are small fragments that require substantial modification to become leads. As fragments are different from classical hits a process tailored for fragment evolution is required. Scores for ligand efficiency have been proposed as guides for this process. Here we review how these have been applied to guide the selection and optimization of fragment hits. {\textcopyright} 2010 Elsevier Ltd. All rights reserved.",

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AU - Schultes, S.

AU - de Graaf, C.

AU - Haaksma, E.J.J.

AU - De Esch, I.J.

AU - Leurs, R.

AU - Krämer, O.

PY - 2010

Y1 - 2010

N2 - Fragment-based screening (FBS) has become an established approach for hit identification. Starting points identified by FBS, are small fragments that require substantial modification to become leads. As fragments are different from classical hits a process tailored for fragment evolution is required. Scores for ligand efficiency have been proposed as guides for this process. Here we review how these have been applied to guide the selection and optimization of fragment hits. © 2010 Elsevier Ltd. All rights reserved.

AB - Fragment-based screening (FBS) has become an established approach for hit identification. Starting points identified by FBS, are small fragments that require substantial modification to become leads. As fragments are different from classical hits a process tailored for fragment evolution is required. Scores for ligand efficiency have been proposed as guides for this process. Here we review how these have been applied to guide the selection and optimization of fragment hits. © 2010 Elsevier Ltd. All rights reserved.

U2 - 10.1016/j.ddtec.2010.11.003

DO - 10.1016/j.ddtec.2010.11.003

M3 - Article

VL - 7

SP - 149

EP - 156

JO - Drug Discovery Today

JF - Drug Discovery Today

SN - 1359-6446

IS - 3

ER -

Ligand efficiency as a guide in fragment hit selection and optimization

Abstract

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