Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

Factorial Design

Factorial Design

Factorial Analysis is an experimental design that applies Analysis of Variance (ANOVA) statistical procedures to examine a change in a dependent variable due to more than one independent variable, also known as factors. Changes in worker productivity can be reasoned, for example, to be influenced by salary and other conditions, such as skill level. One way to test this hypothesis is by categorizing salary into three levels (low, moderate, and high) and skills sets into two levels (entry level...

Accelerators

Accelerators

Accelerators in concrete serve as admixtures to speed up the hardening process, enabling the concrete to achieve early strength faster. Although accelerators do not necessarily impact the time it takes concrete to set, they reduce this time in practice. A common accelerator is calcium chloride, which is particularly useful for hastening early strength development in cold weather or for rapid repair jobs that require quick heat generation after mixing.
The effectiveness of calcium chloride can...

Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy

Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy

The kinetic molecular theory qualitatively explains the behaviors described by the various gas laws. The postulates of this theory may be applied in a more quantitative fashion to derive these individual laws.

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Inverse Hyperbolic Functions and Their Derivatives

Inverse Hyperbolic Functions and Their Derivatives

The shape of a suspension bridge cable hanging under its own weight is described by a catenary curve, which is modeled using the hyperbolic cosine function. This mathematical model accurately captures the balance between gravity and tension acting along the cable. When a particular vertical position on the cable is known, the corresponding horizontal position can be determined using the inverse hyperbolic cosine function, allowing for a detailed analysis of the cable's geometry.Inverse...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Beyond electronic stabilization: towards a multicomponent conceptual density-functional theory for positron-driven bonding.

Physical chemistry chemical physics : PCCP·2026

Same author

Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets.

Journal of computational chemistry·2026

Same author

Density Functional Theory with Complex Absorbing Potentials: A Fast and Accurate Way of Modeling Metastable Anions.

The journal of physical chemistry letters·2026

Same author

How to evaluate aromaticity under pressure? Benzene as a benchmark system.

Chemical science·2026

Same author

Selective Carbocation Functionalization by Catalytic Transchalcogenation Reactions.

Angewandte Chemie (International ed. in English)·2026

Same author

Interplay between diradical character, aromaticity and conductance in oligothiophenes.

Chemical science·2026

Search research articles

Related Experiment Video

Updated: Jan 25, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Acceleration of Inverse Molecular Design by Using Predictive Techniques.

Jos L Teunissen¹, Frank De Proft¹, Freija De Vleeschouwer¹

¹Research Group of General Chemistry (ALGC) , Vrije Universiteit Brussel (VUB) Pleinlaan 2 , 1050 Brussels , Belgium.

Journal of Chemical Information and Modeling

|May 8, 2019

Summary

This study introduces predictive techniques to accelerate molecular searches, significantly reducing computational costs for optimizing quantum-chemical properties. These methods achieve speed-ups of up to 20x, enhancing chemical compound space exploration.

More Related Videos

Detection of Retrotransposition Activity of Hot LINE-1s by Long-Distance Inverse PCR

Detection of Retrotransposition Activity of Hot LINE-1s by Long-Distance Inverse PCR

Published on: July 27, 2019

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Related Experiment Videos

Last Updated: Jan 25, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Detection of Retrotransposition Activity of Hot LINE-1s by Long-Distance Inverse PCR

Detection of Retrotransposition Activity of Hot LINE-1s by Long-Distance Inverse PCR

Published on: July 27, 2019

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Area of Science:

Computational chemistry
cheminformatics
drug discovery

Background:

Molecular searches in chemical compound space using greedy algorithms like Best First Search and Genetic Algorithm are computationally expensive.
Optimizing quantum-chemical properties is a critical but time-consuming step in molecular design.

Purpose of the Study:

To address the high computational cost associated with molecular searches and property optimization.
To investigate the effectiveness of predictive techniques for accelerating these processes.

Main Methods:

Implementing predictive techniques for initial property screening on small databases.
Utilizing a fixed molecular framework with a chemical fragment library for molecular searches.
Analyzing the impact of molecular properties, predictive models, and descriptors on performance.

Main Results:

Significant speed-ups (5x to 20x) were achieved for certain molecular properties through predictive screening.
Inverse design procedures for complex properties also showed acceleration (up to 2x) without performance loss.
The degree of acceleration is dependent on various factors including database size and model choice.

Conclusions:

Predictive techniques offer a viable strategy to substantially reduce computational costs in molecular searches.
These accelerated methods enhance the efficiency of exploring chemical compound space for property optimization.
The findings are applicable to molecular framework-based design and inverse design procedures.