Chemoinformatics:  Past, Present, and Future^†

Abstract

The history of chemoinformatics is reviewed in a decade-by-decade manner from the 1940s to the present. The focus is placed on four traditional research areas: chemical database systems, computer-assisted structure elucidation systems, computer-assisted synthesis design systems, and 3D structure builders. Considering the fact that computer technology has been one of the major driving forces of the development of chemoinformatics, each section will start from a brief description of the new advances in computer technology of each decade. The summary and future prospects are given in the last section.

A bibliometric analysis of the literature of chemoinformatics

“…The 1998 starting point is thus rather arbitrary in nature and the interested reader is referred to several accounts (Chen 2006;Engel 2006;Willett 2003) that describe the historical development of the subject and of its core technologies, e.g., the use of graph, statistical and expert-system methods for searching chemical structure databases, for predicting biological activity, and designing synthetic pathways, respectively.…”

“…These programmes involve the synthesis of large numbers of In this paper, we shall take 1998 as the starting point for our analysis, as this was when Brown's first formal definition of chemoinformatics appeared. That said, many of the basic techniques in chemoinformatics were developed prior to that date; indeed, the title of the paper by Hann and Green (1999) is "Chemoinformatics -a new name for an old problem".The 1998 starting point is thus rather arbitrary in nature and the interested reader is referred to several accounts (Chen 2006;Engel 2006;Willett 2003) that describe the historical development of the subject and of its core technologies, e.g., the use of graph, statistical and expert-system methods for searching chemical structure databases, for predicting biological activity, and designing synthetic pathways, respectively. …”

Bayesian Multiple Change-Point Estimation for Single Quantum Dot Luminescence Intensity Data

“…1998년 Brown 박사가 화학정보학(chemoinformatics)이란 단어를 정의한 후 화학정보학은 화학적 문 제를 풀기위해 통계적 방법을 활용하고자 하는 목적으로 정보의 소스(source)를 데이터화하고 데이터로 부터 통계적 분석을 통해 정보를 추출하고 화학적 지식을 얻고자하는 학문분야이다 (Chen, 2006). 화학 반응의 메커니즘을 알려줄 수 있는 데이터를 얻은 후 통계적 분석을 통해 정보를 얻는 연구는 화학반응 연구 뿐만아니라 약 개발(drug discovery)에 매우 중요한 역할을 하게되었다.…”

Similarity‐based data mining in files of two‐dimensional chemical structures using fingerprint measures of molecular resemblance

“…The structures, whether in two dimensions (2D) or three dimensions (3D), of chemical molecules hence form an extremely important component of a company's intellectual property and there has been interest for many years in computer techniques for processing databases of chemical structures [1,2].…”