# The Hydrogen-Bond: computational approaches and applications to drug design.
> 水素結合の計算化学的アプローチと創薬への応用


## Abstract

This mini-review situates the hydrogen bond within the broader landscape of intermolecular recognition forces relevant to molecular biology and pharmacology. Various computational strategies for quantifying hydrogen-bonding capacity are surveyed, encompassing quantum mechanical approaches, molecular mechanics, and fragment-based algorithms derived from experimental data. A notable recent development is the formulation of molecular hydrogen-bonding potentials (MHBPs) as specialized molecular interaction fields (MIFs). The utility of MHBPs in linking molecular properties to pharmacokinetic parameters is illustrated through two case studies: oral drug absorption and blood-brain barrier permeation. The review underscores the growing role of these computational tools in rational drug design.

### Mechanism

Molecular hydrogen-bonding potentials (MHBPs), a class of molecular interaction fields, are used to quantify the hydrogen-bonding capacity of compounds and correlate these properties with pharmacokinetic parameters such as oral absorption and blood-brain barrier permeation.

## Bibliographic

- **Authors**: Rey S, Carrupt PA, Testa B
- **Journal**: Ann Pharm Fr
- **Year**: 2002
- **PMID**: [12514504](https://pubmed.ncbi.nlm.nih.gov/12514504/)
- **Study type**: review
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 12514504. https://h2-papers.org/en/papers/12514504
> **Source**: PubMed PMID [12514504](https://pubmed.ncbi.nlm.nih.gov/12514504/)