SLICE (化学中的智能和逻辑):使用先进的化学合成逻辑和现代编码风格快速生成分子
Stefi Nouleho Ilemo1, Victorien Delannée2,3, Olga Grushin4
1Cancer Innovation Laboratory, Center for Cancer Research, National Cancer Institute, National Institutes of Health, P.O. Box B, Frederick, Maryland, 21702, USA.
Journal of cheminformatics
|December 9, 2025
概括
SLICE (化学中的智能和逻辑) 通过从巨大的化学空间中实现快速,可定制的虚拟图书馆生成,克服计算局限性,加速药物领先发现.
科学领域:
- 计算化学是一种计算化学.
- 药物发现信息学 药物发现信息学
背景情况:
- 庞大的虚拟复合库提供了潜力,但由于用于引的计算资源而受到限制.
- 有效地导航和分析大型化学空间是现代药物发现的重大挑战.
研究的目的:
- 开发一种用于敏捷探索大规模化学空间的计算工具.
- 为了实现快速,可定制的虚拟化合物库的生成,用于药物领先识别.
主要方法:
- 开发了SLICE (化学中的智能和逻辑),一个具有无代码图形接口 (SLICE设计器) 和生成引擎 (SLICE引擎) 的工具.
- SLICE 设计器允许化学家定义 SMARTS 模式,原子/键特性和化学逻辑.
- 该SLICE引擎从指定的构建块和化学家定义的规则生成虚拟库.
主要成果:
- 通过SLICE,可以快速生成虚拟复合库,即"随意"生成虚拟复合库.
- 实现了每小时0.6-2.5万个化合物的生成速度.
- 方便创建各种各样的虚拟库,以适应特定的发现需求.
结论:
- 在探索大型化学空间时,SLICE克服了计算的局限性.
- 在药物发现工作流程中提供必要的灵活性和性能,以有效地产生.
- 使化学家能够轻松设计和生成定制的虚拟化合物库.
相关概念视频
ATP and Macromolecule Synthesis
6.8K
Biological macromolecules are organic compounds, predominantly composed of carbon atoms. The carbon atoms are covalently bonded with hydrogen, oxygen, nitrogen, and other minor elements. There are four major biological macromolecule classes: carbohydrates, lipids, proteins, and nucleic acids.
Most macromolecules are composed of single subunits, or building blocks, called monomers. The monomers combine with each other using covalent bonds to form larger molecules known as polymers.
Conversion of...
Most macromolecules are composed of single subunits, or building blocks, called monomers. The monomers combine with each other using covalent bonds to form larger molecules known as polymers.
Conversion of...
6.8K
Synthetic Biology
5.5K
Synthetic biology is an interdisciplinary science that involves using principles from disciplines such as engineering, molecular biology, cell biology, and systems biology. It involves remodeling existing organisms from nature or constructing completely new synthetic organisms for applications such as protein or enzyme production, bioremediation, value-added macromolecule production, and the addition of desirable traits to crops, to name a few.
Golden rice
Golden rice is a genetically modified...
Golden rice
Golden rice is a genetically modified...
5.5K
Next-generation Sequencing
97.6K
The first human genome sequencing project cost $2.7 billion and was declared complete in 2003, after 15 years of international cooperation and collaboration between several research teams and funding agencies. Today, with the advent of next-generation sequencing technologies, the cost and time of sequencing a human genome have dropped over 100 fold.
Next-Generation Sequencing Methods
Although all next-generation methods use different technologies, they all share a set of standard features....
Next-Generation Sequencing Methods
Although all next-generation methods use different technologies, they all share a set of standard features....
97.6K
Radical Chain-Growth Polymerization: Overview
3.1K
Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
3.1K
Radical Chain-Growth Polymerization: Chain Branching
2.4K
The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
2.4K
Radical Chain-Growth Polymerization: Mechanism
3.3K
The radical chain-growth polymerization mechanism consists of three steps: initiation, propagation, and termination of polymerization. The polymerization initiates when a free radical generated from the radical initiator adds to the unsaturated bond in the monomer. The unpaired electron of the free radical and one π electron in the unsaturated bond creates a σ bond between the free radical and the monomer. As a result, the other π electron in the unsaturated bond converts this species into...
3.3K


