CORAL Software: Analysis of Impacts of Pharmaceutical Agents Upon Metabolism via the Optimal Descriptors

数量结构-活动关系 珊瑚 软件 计算机科学 计算生物学 生物 生态学 机器学习 程序设计语言
作者
Alla P. Toropova,Ivan Raška,Alla P. Toporova,Mária Rašková
出处
期刊:Current Drug Metabolism [Bentham Science]
卷期号:18 (6) 被引量:11
标识
DOI:10.2174/1389200218666170301105916
摘要

The CORAL software has been developed as a tool to build up quantitative structure- activity relationships (QSAR) for various endpoints.The task of the present work was to estimate and to compare QSAR models for biochemical activity of various therapeutic agents, which are built up by the CORAL software.The Monte Carlo technique gives possibility to build up predictive model of an endpoint by means of selection of so-called correlation weights of various molecular features extracted from simplified molecular input-line entry system (SMILES). Descriptors calculated with these weights are basis for building up correlations "structure - endpoint".Optimal descriptors, which are aimed to predict values of endpoints with apparent influence upon metabolism are crytically compared in aspect of their robustness and heuristic potential. Arguments which are confirming the necessity of reformulation of basics of QSARs are listed: (i) each QSAR model is stochastic experiment. The result of this experiment is defined by distribution into the training set and validation set; (ii) predictive potential of a model should be checked up with a group of different splits; and (iii) only model stochastically stable for a group of splits can be estimated as a reliable tool for the prediction. Examples of the improvement of the models previously suggested are demonstrated.The current version of the CORAL software remains a convenient tool to build up predictive models. The Monte Carlo technique involved for the software confirms the principle "QSAR is a random event" is important paradigm for the QSPR/QSAR analyses.

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
大幅提高文件上传限制,最高150M (2024-4-1)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
pzh完成签到 ,获得积分10
刚刚
华仔应助梦之哆啦采纳,获得10
1秒前
qwerty完成签到,获得积分10
2秒前
2秒前
3秒前
脑三问发布了新的文献求助10
7秒前
7秒前
共享精神应助义气的羽毛采纳,获得10
7秒前
7秒前
紫紫完成签到,获得积分10
8秒前
香锅不要辣完成签到 ,获得积分10
8秒前
自然紫山完成签到,获得积分10
9秒前
zyh完成签到,获得积分10
9秒前
10秒前
斯文败类应助vic采纳,获得10
11秒前
18秒前
素和姣姣完成签到,获得积分10
20秒前
shinhee完成签到,获得积分10
21秒前
思源应助GEZI采纳,获得10
22秒前
打打应助追寻南珍采纳,获得30
23秒前
zxzx关注了科研通微信公众号
23秒前
调研昵称发布了新的文献求助10
23秒前
23秒前
gluwater完成签到,获得积分20
24秒前
25秒前
万能图书馆应助ddd采纳,获得30
26秒前
小女子常戚戚完成签到,获得积分10
29秒前
等等完成签到,获得积分20
29秒前
vic发布了新的文献求助10
31秒前
Akim应助戴先森采纳,获得10
32秒前
33秒前
34秒前
小十发布了新的文献求助10
34秒前
丘比特应助等等采纳,获得30
36秒前
蒙圈完成签到 ,获得积分10
38秒前
zxzx发布了新的文献求助10
39秒前
hy完成签到,获得积分10
39秒前
40秒前
GEZI发布了新的文献求助10
40秒前
40秒前
高分求助中
The ACS Guide to Scholarly Communication 2500
Sustainability in Tides Chemistry 2000
Studien zur Ideengeschichte der Gesetzgebung 1000
TM 5-855-1(Fundamentals of protective design for conventional weapons) 1000
Threaded Harmony: A Sustainable Approach to Fashion 810
Pharmacogenomics: Applications to Patient Care, Third Edition 800
Genera Insectorum: Mantodea, Fam. Mantidæ, Subfam. Hymenopodinæ (Classic Reprint) 500
热门求助领域 (近24小时)
化学 医学 生物 材料科学 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 基因 遗传学 催化作用 物理化学 免疫学 量子力学 细胞生物学
热门帖子
关注 科研通微信公众号,转发送积分 3082549
求助须知:如何正确求助?哪些是违规求助? 2735847
关于积分的说明 7539036
捐赠科研通 2385432
什么是DOI,文献DOI怎么找? 1264844
科研通“疑难数据库(出版商)”最低求助积分说明 612830
版权声明 597685