Molecular modeling in cardiovascular pharmacology: Current state of the art and perspectives

Jennifer Lagoutte-Renosi; Florentin Allemand; Christophe Ramseyer; Semen Yesylevskyy; Siamak Davani

doi:10.1016/j.drudis.2021.11.026

Molecular modeling in cardiovascular pharmacology: Current state of the art and perspectives

Jennifer Lagoutte-Renosi
, Florentin Allemand
, Christophe Ramseyer
, Semen Yesylevskyy
, Siamak Davani

Université Bourgogne Franche-Comté
UMR4269 “Chrono-Environnement”
Chrono-environnement-UMR 6249
Institute of Physics of the National Academy of Sciences of Ukraine
Receptor.AI Inc.

Research output: Contribution to journal › Review article › peer-review

9 Citations (Scopus)

Abstract

Molecular modeling in pharmacology is a promising emerging tool for exploring drug interactions with cellular components. Recent advances in molecular simulations, big data analysis, and artificial intelligence (AI) have opened new opportunities for rationalizing drug interactions with their pharmacological targets. Despite the obvious utility and increasing impact of computational approaches, their development is not progressing at the same speed in different fields of pharmacology. Here, we review current in silico techniques used in cardiovascular diseases (CVDs), cardiological drug discovery, and assessment of cardiotoxicity. In silico techniques are paving the way to a new era in cardiovascular medicine, but their use somewhat lags behind that in other fields.

Original language	English
Pages (from-to)	985-1007
Number of pages	23
Journal	Drug Discovery Today
Volume	27
Issue number	4
DOIs	https://doi.org/10.1016/j.drudis.2021.11.026
Publication status	Published - 1 Apr 2022
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Cardiotoxicity
Cardiovascular agents
Computer modeling
Computer simulation
In silico

Access to Document

10.1016/j.drudis.2021.11.026

Cite this

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abstract = "Molecular modeling in pharmacology is a promising emerging tool for exploring drug interactions with cellular components. Recent advances in molecular simulations, big data analysis, and artificial intelligence (AI) have opened new opportunities for rationalizing drug interactions with their pharmacological targets. Despite the obvious utility and increasing impact of computational approaches, their development is not progressing at the same speed in different fields of pharmacology. Here, we review current in silico techniques used in cardiovascular diseases (CVDs), cardiological drug discovery, and assessment of cardiotoxicity. In silico techniques are paving the way to a new era in cardiovascular medicine, but their use somewhat lags behind that in other fields.",

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AU - Allemand, Florentin

AU - Ramseyer, Christophe

AU - Yesylevskyy, Semen

AU - Davani, Siamak

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AB - Molecular modeling in pharmacology is a promising emerging tool for exploring drug interactions with cellular components. Recent advances in molecular simulations, big data analysis, and artificial intelligence (AI) have opened new opportunities for rationalizing drug interactions with their pharmacological targets. Despite the obvious utility and increasing impact of computational approaches, their development is not progressing at the same speed in different fields of pharmacology. Here, we review current in silico techniques used in cardiovascular diseases (CVDs), cardiological drug discovery, and assessment of cardiotoxicity. In silico techniques are paving the way to a new era in cardiovascular medicine, but their use somewhat lags behind that in other fields.

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ER -

Molecular modeling in cardiovascular pharmacology: Current state of the art and perspectives

Abstract

UN SDGs

Keywords

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