A divergent synthetic approach to diverse molecular scaffolds: assessment of lead-likeness using LLAMA, an open-access computational tool

Ignacio Colomer; Christopher J. Empson; Philip Craven; Zachary Owen; Richard G. Doveston; Ian Churcher; Stephen P. Marsden; Adam Nelson

doi:10.1039/C6CC03244C

A divergent synthetic approach to diverse molecular scaffolds: assessment of lead-likeness using LLAMA, an open-access computational tool

Ignacio Colomer
, Christopher J. Empson
, Philip Craven
, Zachary Owen
, Richard G. Doveston
, Ian Churcher
, Stephen P. Marsden
, Adam Nelson

Chemistry

Research output: Contribution to journal › Article › peer-review

52 Citations (Scopus)

Abstract

Complementary cyclisation reactions of hex-2-ene-1,6-diamine derivatives were exploited in the synthesis of alternative molecular scaffolds. The value of the synthetic approach was analysed using LLAMA, an open-access computational tool for assessing the lead-likeness and novelty of molecular scaffolds.

Original language	English
Pages (from-to)	7209-7212
Journal	Chemical Communications
Volume	52
Issue number	45
Early online date	5 May 2016
DOIs	https://doi.org/10.1039/C6CC03244C
Publication status	E-pub ahead of print - 5 May 2016

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10.1039/C6CC03244CLicence: Creative Commons: Attribution (CC BY)

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title = "A divergent synthetic approach to diverse molecular scaffolds: assessment of lead-likeness using LLAMA, an open-access computational tool",

abstract = "Complementary cyclisation reactions of hex-2-ene-1,6-diamine derivatives were exploited in the synthesis of alternative molecular scaffolds. The value of the synthetic approach was analysed using LLAMA, an open-access computational tool for assessing the lead-likeness and novelty of molecular scaffolds.",

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AU - Owen, Zachary

AU - Doveston, Richard G.

AU - Churcher, Ian

AU - Marsden, Stephen P.

AU - Nelson, Adam

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AB - Complementary cyclisation reactions of hex-2-ene-1,6-diamine derivatives were exploited in the synthesis of alternative molecular scaffolds. The value of the synthetic approach was analysed using LLAMA, an open-access computational tool for assessing the lead-likeness and novelty of molecular scaffolds.

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JO - Chemical Communications

JF - Chemical Communications

IS - 45

ER -

A divergent synthetic approach to diverse molecular scaffolds: assessment of lead-likeness using LLAMA, an open-access computational tool

Abstract

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