Szamitogepes molekulamodellezesi modszerek

Translated title of the contribution: Methods of computer-aided molecular modelling

Research output: Contribution to journalArticle

Abstract

We present an overview on modern computer methods of molecular modelling. After treating three main steps of drug evaluation, namely target identification, lead identification and lead optimisation, we shortly discuss molecular graphics, molecular mechanics, molecular orbital and molecular dynamics methods. These are suitable for the more-or-less adequate modelling of real molecular processes both at the microscopic and the macroscopic levels. Molecular graphics provides beautiful pictures for the specialist that allow inspection and manipulation of detailed molecular models. An especially useful tool for the visualisation of molecular entities is the display of various properties on the molecular surface that allows rapid recognition of important relationships. Molecular mechanics is able to predict properties (e.g. geometric parameters, conformer stability) of several classes of molecules with an accuracy close to the experimental one, therefore it plays an important role in complementing molecular graphics. The performance of molecular orbital methods increased considerably in the last decade thus we can calculate parameters for isolated or interacting molecules that are not easily amenable to experiment (e.g. structure and energetics of unstable species or activation energies of elementary processes). Computer simulation methods provide a link between gas-phase models of microscopic structures or processes and macroscopic properties or events that may be derived from the former. Thus, it became possible to apply computerised methods for an adequate simulation of important events, like chemical and biochemical reactions, drug-target interactions, drug delivery and the similar that determine drug action. It is stressed that the hardware and software for computer-aided molecular modelling may not be absent from the arsenal of a drug designer.

Original languageHungarian
Pages (from-to)7-13
Number of pages7
JournalActa Pharmaceutica Hungarica
Volume68
Issue number1
Publication statusPublished - Jan 1998

Fingerprint

Molecular Computers
Mechanics
Designer Drugs
Drug Evaluation
Molecular Models
Molecular Dynamics Simulation
Drug Interactions
Pharmaceutical Preparations
Computer Simulation
Software
Gases

ASJC Scopus subject areas

  • Pharmaceutical Science

Cite this

Szamitogepes molekulamodellezesi modszerek. / Náray-Szabó, G.

In: Acta Pharmaceutica Hungarica, Vol. 68, No. 1, 01.1998, p. 7-13.

Research output: Contribution to journalArticle

@article{6ab8d73d2389401c96e4c2608761fbca,
title = "Szamitogepes molekulamodellezesi modszerek",
abstract = "We present an overview on modern computer methods of molecular modelling. After treating three main steps of drug evaluation, namely target identification, lead identification and lead optimisation, we shortly discuss molecular graphics, molecular mechanics, molecular orbital and molecular dynamics methods. These are suitable for the more-or-less adequate modelling of real molecular processes both at the microscopic and the macroscopic levels. Molecular graphics provides beautiful pictures for the specialist that allow inspection and manipulation of detailed molecular models. An especially useful tool for the visualisation of molecular entities is the display of various properties on the molecular surface that allows rapid recognition of important relationships. Molecular mechanics is able to predict properties (e.g. geometric parameters, conformer stability) of several classes of molecules with an accuracy close to the experimental one, therefore it plays an important role in complementing molecular graphics. The performance of molecular orbital methods increased considerably in the last decade thus we can calculate parameters for isolated or interacting molecules that are not easily amenable to experiment (e.g. structure and energetics of unstable species or activation energies of elementary processes). Computer simulation methods provide a link between gas-phase models of microscopic structures or processes and macroscopic properties or events that may be derived from the former. Thus, it became possible to apply computerised methods for an adequate simulation of important events, like chemical and biochemical reactions, drug-target interactions, drug delivery and the similar that determine drug action. It is stressed that the hardware and software for computer-aided molecular modelling may not be absent from the arsenal of a drug designer.",
author = "G. N{\'a}ray-Szab{\'o}",
year = "1998",
month = "1",
language = "Hungarian",
volume = "68",
pages = "7--13",
journal = "Acta Pharmaceutica Hungarica",
issn = "0001-6659",
publisher = "Magyar Gyogyszereszeti Tarsasag",
number = "1",

}

TY - JOUR

T1 - Szamitogepes molekulamodellezesi modszerek

AU - Náray-Szabó, G.

PY - 1998/1

Y1 - 1998/1

N2 - We present an overview on modern computer methods of molecular modelling. After treating three main steps of drug evaluation, namely target identification, lead identification and lead optimisation, we shortly discuss molecular graphics, molecular mechanics, molecular orbital and molecular dynamics methods. These are suitable for the more-or-less adequate modelling of real molecular processes both at the microscopic and the macroscopic levels. Molecular graphics provides beautiful pictures for the specialist that allow inspection and manipulation of detailed molecular models. An especially useful tool for the visualisation of molecular entities is the display of various properties on the molecular surface that allows rapid recognition of important relationships. Molecular mechanics is able to predict properties (e.g. geometric parameters, conformer stability) of several classes of molecules with an accuracy close to the experimental one, therefore it plays an important role in complementing molecular graphics. The performance of molecular orbital methods increased considerably in the last decade thus we can calculate parameters for isolated or interacting molecules that are not easily amenable to experiment (e.g. structure and energetics of unstable species or activation energies of elementary processes). Computer simulation methods provide a link between gas-phase models of microscopic structures or processes and macroscopic properties or events that may be derived from the former. Thus, it became possible to apply computerised methods for an adequate simulation of important events, like chemical and biochemical reactions, drug-target interactions, drug delivery and the similar that determine drug action. It is stressed that the hardware and software for computer-aided molecular modelling may not be absent from the arsenal of a drug designer.

AB - We present an overview on modern computer methods of molecular modelling. After treating three main steps of drug evaluation, namely target identification, lead identification and lead optimisation, we shortly discuss molecular graphics, molecular mechanics, molecular orbital and molecular dynamics methods. These are suitable for the more-or-less adequate modelling of real molecular processes both at the microscopic and the macroscopic levels. Molecular graphics provides beautiful pictures for the specialist that allow inspection and manipulation of detailed molecular models. An especially useful tool for the visualisation of molecular entities is the display of various properties on the molecular surface that allows rapid recognition of important relationships. Molecular mechanics is able to predict properties (e.g. geometric parameters, conformer stability) of several classes of molecules with an accuracy close to the experimental one, therefore it plays an important role in complementing molecular graphics. The performance of molecular orbital methods increased considerably in the last decade thus we can calculate parameters for isolated or interacting molecules that are not easily amenable to experiment (e.g. structure and energetics of unstable species or activation energies of elementary processes). Computer simulation methods provide a link between gas-phase models of microscopic structures or processes and macroscopic properties or events that may be derived from the former. Thus, it became possible to apply computerised methods for an adequate simulation of important events, like chemical and biochemical reactions, drug-target interactions, drug delivery and the similar that determine drug action. It is stressed that the hardware and software for computer-aided molecular modelling may not be absent from the arsenal of a drug designer.

UR - http://www.scopus.com/inward/record.url?scp=0344193634&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0344193634&partnerID=8YFLogxK

M3 - Article

C2 - 9528144

AN - SCOPUS:0344193634

VL - 68

SP - 7

EP - 13

JO - Acta Pharmaceutica Hungarica

JF - Acta Pharmaceutica Hungarica

SN - 0001-6659

IS - 1

ER -