Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects

Aim: Development of a new, practically applicable computational method to monitor progress in lead optimization. Computational approaches that aid in compound optimization are discussed and the Compound Optimization Monitor (COMO) method is introduced and put into scientific context. Methodology &am...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Dimitar Yonchev [verfasserIn] Martin Vogt [verfasserIn] Jürgen Bajorath [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2019

Schlagwörter:	chemical saturation compound optimization computational analysis decision support drug discovery property evaluation

Übergeordnetes Werk:	In: Future Drug Discovery - Future Science Ltd, 2021, 1(2019), 2
Übergeordnetes Werk:	volume:1 ; year:2019 ; number:2

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.4155/fdd-2019-0016

Katalog-ID:	DOAJ016189612

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spelling	10.4155/fdd-2019-0016 doi (DE-627)DOAJ016189612 (DE-599)DOAJ2e8b41921ec3469ea33fb8300c005cd9 DE-627 ger DE-627 rakwb eng RS1-441 Dimitar Yonchev verfasserin aut Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aim: Development of a new, practically applicable computational method to monitor progress in lead optimization. Computational approaches that aid in compound optimization are discussed and the Compound Optimization Monitor (COMO) method is introduced and put into scientific context. Methodology & calculations: The methodological concept and the COMO scoring scheme are described in detail. Results & discussions: Calculation parameters are evaluated, and profiling results reported for an ensemble of analog series. Future perspective: The dual role of virtual analogs as diagnostic tools for progress evaluation and as potential candidates for lead optimization is discussed. In light of this dual role, interfacing COMO with machine learning for compound activity prediction and prioritization of candidates is highlighted as a future research objective. chemical saturation compound optimization computational analysis decision support drug discovery property evaluation Pharmacy and materia medica Martin Vogt verfasserin aut Jürgen Bajorath verfasserin aut In Future Drug Discovery Future Science Ltd, 2021 1(2019), 2 (DE-627)1760793973 26313316 nnns volume:1 year:2019 number:2 https://doi.org/10.4155/fdd-2019-0016 kostenfrei https://doaj.org/article/2e8b41921ec3469ea33fb8300c005cd9 kostenfrei https://www.future-science.com/doi/10.4155/fdd-2019-0016 kostenfrei https://doaj.org/toc/2631-3316 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2019 2
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source	In Future Drug Discovery 1(2019), 2 volume:1 year:2019 number:2
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topic_facet	chemical saturation compound optimization computational analysis decision support drug discovery property evaluation Pharmacy and materia medica
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container_title	Future Drug Discovery
authorswithroles_txt_mv	Dimitar Yonchev @@aut@@ Martin Vogt @@aut@@ Jürgen Bajorath @@aut@@
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callnumber-first	R - Medicine
author	Dimitar Yonchev
spellingShingle	Dimitar Yonchev misc RS1-441 misc chemical saturation misc compound optimization misc computational analysis misc decision support misc drug discovery misc property evaluation misc Pharmacy and materia medica Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects
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topic_title	RS1-441 Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects chemical saturation compound optimization computational analysis decision support drug discovery property evaluation
topic	misc RS1-441 misc chemical saturation misc compound optimization misc computational analysis misc decision support misc drug discovery misc property evaluation misc Pharmacy and materia medica
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title	Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects
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title_sort	compound optimization monitor (como) method for computational evaluation of progress in medicinal chemistry projects
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title_auth	Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects
abstract	Aim: Development of a new, practically applicable computational method to monitor progress in lead optimization. Computational approaches that aid in compound optimization are discussed and the Compound Optimization Monitor (COMO) method is introduced and put into scientific context. Methodology & calculations: The methodological concept and the COMO scoring scheme are described in detail. Results & discussions: Calculation parameters are evaluated, and profiling results reported for an ensemble of analog series. Future perspective: The dual role of virtual analogs as diagnostic tools for progress evaluation and as potential candidates for lead optimization is discussed. In light of this dual role, interfacing COMO with machine learning for compound activity prediction and prioritization of candidates is highlighted as a future research objective.
abstractGer	Aim: Development of a new, practically applicable computational method to monitor progress in lead optimization. Computational approaches that aid in compound optimization are discussed and the Compound Optimization Monitor (COMO) method is introduced and put into scientific context. Methodology & calculations: The methodological concept and the COMO scoring scheme are described in detail. Results & discussions: Calculation parameters are evaluated, and profiling results reported for an ensemble of analog series. Future perspective: The dual role of virtual analogs as diagnostic tools for progress evaluation and as potential candidates for lead optimization is discussed. In light of this dual role, interfacing COMO with machine learning for compound activity prediction and prioritization of candidates is highlighted as a future research objective.
abstract_unstemmed	Aim: Development of a new, practically applicable computational method to monitor progress in lead optimization. Computational approaches that aid in compound optimization are discussed and the Compound Optimization Monitor (COMO) method is introduced and put into scientific context. Methodology & calculations: The methodological concept and the COMO scoring scheme are described in detail. Results & discussions: Calculation parameters are evaluated, and profiling results reported for an ensemble of analog series. Future perspective: The dual role of virtual analogs as diagnostic tools for progress evaluation and as potential candidates for lead optimization is discussed. In light of this dual role, interfacing COMO with machine learning for compound activity prediction and prioritization of candidates is highlighted as a future research objective.
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