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Related Concept Videos

Next-generation Sequencing03:00

Next-generation Sequencing

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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....
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Sanger Sequencing01:57

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DNA sequencing is a fundamental technique that is routinely used in the biological sciences. This method can be applied to a range of questions at different scales - from the sequencing of a cloned DNA fragment or the study of a mutation in a gene up to whole-genome sequencing. However, despite the widespread use of sequencing today, it was not until 1977 that Fredrick Sanger and his collaborators developed the chain-termination method to decode DNA sequences. It relies on the separation of a...
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Related Experiment Video

Updated: Nov 21, 2025

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

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A path to next-generation reproducibility in cheminformatics.

Robert D Clark1

  • 1Simulations Plus, Inc, 42505 10th Street West, Lancaster, CA, 93534, USA. bob@simulations-plus.com.

Journal of Cheminformatics
|January 12, 2021
PubMed
Summary
This summary is machine-generated.

Reproducibility in cheminformatics requires more than just accessible source code. True replication involves detailed, high-level descriptions for algorithm validation.

Keywords:
Algorithm validationConsilienceReimplementationReplicabilityReproducibilityTriangulation

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Area of Science:

  • Cheminformatics
  • Computational Chemistry
  • Scientific Reproducibility

Background:

  • Current Journal of Cheminformatics guidelines mandate full reproducibility for published research and software.
  • Reproducibility is defined as free accessibility of all essential components, including source code.

Discussion:

  • The current definition of reproducibility in cheminformatics is argued to be too narrow.
  • True replication necessitates reimplementation from detailed, high-level descriptions, not just accessible code.

Key Insights:

  • Accessible source code alone does not guarantee true reproducibility.
  • Reimplementation from detailed algorithmic descriptions is crucial for validating cheminformatics methods.
  • Ensuring the reliability of algorithms requires a deeper level of transparency.

Outlook:

  • Future guidelines should incorporate requirements for detailed algorithmic descriptions.
  • Promoting a broader definition of reproducibility will enhance the rigor of cheminformatics research.
  • This approach will foster greater trust and reliability in computational chemistry findings.