Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Drug Discovery: Overview01:26

Drug Discovery: Overview

12.5K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
12.5K
Pharmacogenomics: Identification of New Drug Targets01:29

Pharmacogenomics: Identification of New Drug Targets

57
Advances in genomics have profoundly influenced drug discovery by increasing both the speed and accuracy of pharmaceutical development. Pharmacogenomics, which examines how genetic variation influences drug response, facilitates the identification of novel therapeutic targets and enables patient stratification for personalized treatment. These strategies contribute to improved drug efficacy, minimized adverse effects, and more efficient clinical trial design.Mapping genetic differences...
57
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

1.9K
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
1.9K
Quantitative Aspects of Drug-Receptor Interaction01:30

Quantitative Aspects of Drug-Receptor Interaction

2.0K
The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
2.0K

You might also read

Related Articles

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

Sort by
Same author

Discovering and linking public omics data sets using the Omics Discovery Index.

Nature biotechnology·2017
Same author

Computational Modeling of Kinase Inhibitor Selectivity.

ACS medicinal chemistry letters·2015
Same author

Metabolomics Workbench: An international repository for metabolomics data and metadata, metabolite standards, protocols, tutorials and training, and analysis tools.

Nucleic acids research·2015
Same author

LIPID MAPS-Nature Lipidomics Gateway: An Online Resource for Students and Educators Interested in Lipids.

Journal of chemical education·2014
Same author

A combined omics study on activated macrophages--enhanced role of STATs in apoptosis, immunity and lipid metabolism.

Bioinformatics (Oxford, England)·2013
Same author

Analysis of inflammatory and lipid metabolic networks across RAW264.7 and thioglycolate-elicited macrophages.

Journal of lipid research·2013

Related Experiment Video

Updated: Mar 9, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

1.4K

MayaChemTools: An Open Source Package for Computational Drug Discovery.

Manish Sud1

  • 14411 Cather Avenue, San Diego, California 92122, United States.

Journal of Chemical Information and Modeling
|December 28, 2016
PubMed
Summary
This summary is machine-generated.

MayaChemTools is a Perl-based suite for computational drug discovery, offering tools for data manipulation, 2D fingerprint generation, and physicochemical property calculation. This open-source collection supports various file formats and aids in similarity searching for drug design.

More Related Videos

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

3.1K
Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
05:10

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

10.3K

Related Experiment Videos

Last Updated: Mar 9, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

1.4K
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

3.1K
Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
05:10

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

10.3K

Area of Science:

  • Computational chemistry
  • cheminformatics
  • Drug discovery

Background:

  • Computational drug discovery requires robust tools for data handling, property calculation, and similarity analysis.
  • Existing software may lack comprehensive functionality or flexibility for diverse research needs.

Purpose of the Study:

  • To introduce MayaChemTools, a versatile collection of Perl scripts and modules designed to address key computational drug discovery tasks.
  • To provide researchers with a freely available, open-source toolkit for data manipulation, property prediction, and molecular similarity assessment.

Main Methods:

  • Development of Perl scripts and modules for data processing (SD, CSV/TSV, PDB, sequence/alignment files).
  • Implementation of algorithms for calculating physicochemical properties (e.g., molecular weight, logP, TPSA).
  • Generation of various 2D molecular fingerprints (e.g., MACCS keys, topological atom pairs) and support for similarity searching.

Main Results:

  • MayaChemTools offers command-line scripts for data analysis, physicochemical property calculation, and 2D fingerprint generation.
  • The toolkit supports similarity searching and matrix calculation using multiple fingerprint types.
  • Extensive modules and classes are available for custom development, enhancing its utility.

Conclusions:

  • MayaChemTools provides a comprehensive and flexible open-source solution for computational drug discovery.
  • Its wide range of functionalities facilitates data analysis, property prediction, and virtual screening.
  • The freely available nature and modular design promote adoption and customization in research settings.