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Related Concept Videos

Atomic Structure01:17

Atomic Structure

The Greek philosopher Democritus proposed that everything on Earth is made up of tiny particles called atomos, Greek for "indivisible," from which the modern term "atom" is derived. In the 19th century, John Dalton proposed the atomic theory that is still largely correct today. He put forth five postulates to explain how atoms made up the world around us. (1) All matter is composed of infinitely small particles or atoms. (2) All atoms of a given element are identical to one another and (3) are...
Atomic Structure01:33

Atomic Structure

All matter is composed of atoms, the smallest individual units of elements. Each atom is made up of three subatomic particles: protons, neutrons, and electrons. Together, these three particles account for the mass and the charge of an atom.The History of Atomic TheoryThe first person to propose that everything on Earth is made up of tiny particles was the Greek philosopher Democritus, around 450 B.C. He used the term atomos, Greek for “indivisible,” from which the modern term “atom” is derived.
Atomic Orbitals02:44

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the subshell of...
Subatomic Particles03:37

Subatomic Particles

Dalton was only partially correct about the particles that make up matter. All matter is composed of atoms, and atoms are composed of three smaller subatomic particles: protons, neutrons, and electrons. These three particles account for the mass and the charge of an atom.

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Related Experiment Video

Updated: Jun 3, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Natural product-like virtual libraries: recursive atom-based enumeration.

Melvin J Yu1

  • 1Eisai, Inc. 4 Corporate Drive, Andover, Massachusetts 01810, United States.

Journal of Chemical Information and Modeling
|March 11, 2011
PubMed
Summary
This summary is machine-generated.

A novel molecular enumerator generates diverse virtual compound libraries, including natural product-like structures, using machine learning. This approach accelerates drug discovery by creating focused, dynamic libraries, reducing computational demands for identifying novel lead compounds.

Related Experiment Videos

Last Updated: Jun 3, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Area of Science:

  • Computational Chemistry
  • Drug Discovery
  • Cheminformatics

Background:

  • Natural products are a rich source of validated structures for drug candidate identification.
  • Generating and managing large static virtual libraries is computationally intensive.
  • Exploring uncharted chemical space is crucial for novel drug development.

Purpose of the Study:

  • To describe a new molecular enumerator for generating diverse chemical structures.
  • To integrate machine learning for biased virtual library construction.
  • To enable dynamic, focused library generation for efficient drug discovery.

Main Methods:

  • Development of a molecular enumerator capable of generating diverse structures from simple to complex core scaffolds.
  • Integration of a machine-learning algorithm to bias library generation towards compounds meeting specific criteria.
  • Recursive generation of focused virtual libraries.

Main Results:

  • The enumerator successfully generated chemically and architecturally diverse sets of natural product-like and drug-like structures.
  • Integrated machine learning enabled the creation of virtual libraries enriched in compounds predicted to meet target criteria.
  • Dynamic, recursive library generation demonstrated potential to reduce computational time and infrastructure requirements compared to static libraries.

Conclusions:

  • The developed molecular enumerator offers a dynamic and efficient method for generating focused virtual compound libraries.
  • Mimicking natural product structural diversity computationally can facilitate the discovery of novel, biologically relevant lead structures.
  • This approach aids in exploring uncharted chemical space for drug discovery, potentially accelerating the identification of new drug candidates.