通过机器学习算法,通过酒精脱酶减少异质亲基质催化物的变化
Arindam Ghatak1, Anirudh P Shanbhag2, Santanu Datta2
1Department of Biophysics, Molecular Biology and Bioinformatics, University of Calcutta, Kolkata, India; Biomoneta Research Pvt. Ltd., C-CAMP, National Centre for Biological Sciences (NCBS), UAS GKVK, Bangalore, 560065, India.
Biochemical and biophysical research communications
|November 27, 2023
概括
机器学习准确地预测酒精脱酶 (ADHs) 对于性合成生产. 这种方法可以确定理想的酶-基质配对,减少了在制药中间体合成中需要广泛的选和酶工程的需要.
科学领域:
- 生物催化剂是一种生物催化剂.
- 酶工程是什么?酶工程是什么?
- 机器学习在化学中的应用
背景情况:
- 酒精脱酶 (ADHs) 是生产性合成子的关键生物催化剂,对于活性药物成分 (API) 制造至关重要.
- 目前的酶基质匹配方法涉及资源密集的选或酶工程.
- 抗氧化被分为三个超级家族:中链 (MDR),短链脱酶/还原酶 (SDR) 和含铁的抗氧化,其中MDR和SDR被广泛使用.
研究的目的:
- 开发一种机器学习模型,用于预测最佳的酒精脱酶 (ADH) 酶-基质配对.
- 解读284种抗菌中间体和MDR/SDR之间的活性模式.
- 为了减少对高通量选和酶工程在生物催化剂选择的依赖.
主要方法:
- 策划了284种抗菌基中间体的数据集,其中33种具有特征.
- 采用了一组机器学习技术:部分最小平方 (PLS) 回归,k-最近邻居 (kNN) 回归和支持向量机器 (SVM) 回归.
- 利用主要组件分析 (PCA) 来提高模型准确性和划分化合物类别.
主要成果:
- 在特定的ADH和抗菌中间体之间确定了独特的活性模式.
- 证明了机器学习在预测酶基质兼容性方面的有效性.
- 成功地根据它们对不同ADHs的适应性来分类化合物类别.
结论:
- 开发的机器学习模型准确地预测了适合特定基质的酒精脱化.
- 这种方法为传统的高通量选和酶工程提供了更有效的替代方案.
- 促进合理选择生物催化剂用于制药制造中的性合成生产.
相关概念视频
02:17Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
3.3K
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
3.3K
02:34Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration
8.4K
The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
8.4K
01:19Aldehydes and Ketones with Alcohols: Hemiacetal Formation
6.3K
Similar to water, alcohols can add to the carbonyl carbon of the aldehydes and ketones. The addition of one molecule of alcohol to the carbonyl compound forms the hemiacetal or half acetal. As depicted below, in a hemiacetal, the carbon is directly linked to an OH and OR group.
6.3K
02:35Acid-Catalyzed Dehydration of Alcohols to Alkenes
19.7K
In a dehydration reaction, a hydroxyl group in an alcohol is eliminated along with the hydrogen from an adjacent carbon. Here, the products are an alkene and a molecule of water. Dehydration of alcohols is generally achieved by heating in the presence of an acid catalyst. While the dehydration of primary alcohols requires high temperatures and acid concentrations, secondary and tertiary alcohols can lose a water molecule under relatively mild conditions.
19.7K
02:15Preparation of Alcohols via Addition Reactions
6.3K
Overview
The acid-catalyzed addition of water to the double bond of alkenes is a large-scale industrial method used to synthesize low-molecular-weight alcohols. An acidic atmosphere is required to allow the hydrogen in the water molecule to act as an electrophile and attack the double bond in an alkene. The addition of a proton to the double bond creates a carbocation intermediate. The proton preferentially bonds to the less substituted end of the double bond to create a more stable carbocation...
The acid-catalyzed addition of water to the double bond of alkenes is a large-scale industrial method used to synthesize low-molecular-weight alcohols. An acidic atmosphere is required to allow the hydrogen in the water molecule to act as an electrophile and attack the double bond in an alkene. The addition of a proton to the double bond creates a carbocation intermediate. The proton preferentially bonds to the less substituted end of the double bond to create a more stable carbocation...
6.3K
03:08Hydroboration-Oxidation of Alkenes
8.3K
In addition to the oxymercuration–demercuration method, which converts the alkenes to alcohols with Markovnikov orientation, a complementary hydroboration-oxidation method yields the anti-Markovnikov product. The hydroboration reaction, discovered in 1959 by H.C. Brown, involves the addition of a B–H bond of borane to an alkene giving an organoborane intermediate. The oxidation of this intermediate with basic hydrogen peroxide forms an alcohol.
8.3K