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Publications & Presentations

Imputation of Protein Activity Data Using Deep Learning

Wednesday, 14 November 2018 15:44
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Matt Segall

At the US Symposia, Streamlining Drug Discovery 2018 in Cambridge MA, Matthew Segall from Optibrium and Tom Whitehead from Intellegens presented Imputation of Protein Activity Data Using Deep Learning.

You can download the complete slide presentation as a PDF

Two Decades under the Influence of the Rule of Five and the Changing Properties of Approved Oral Drugs

Monday, 29 October 2018 09:06
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Michael Shultz

This paper appeared in Journal of Medicinal Chemistry, September 13, 2018.


Two decades have passed since the rule of five ushered in the concept of “drug-like” properties. Attempts to quantify, correlate, and categorize molecules based on Ro5 parameters evolved into the introduction of efficiency metrics with far reaching consequences in decision making by industry leaders and scientists seeking to discover new medicines. Examination of oral drug parameters approved before and after the original Ro5 analysis demonstrates that some parameters such as clogP and HBD remained constant while the cutoffs for parameters such as molecular weight and HBA have increased substantially over the past 20 years. The time dependent increase in the molecular weight of oral drugs during the past 20 years provides compelling evidence to disprove the hypothesis that molecular weight is a “drug-like” property. This analysis does not validate parameters that have not changed as being “drug-like” but instead calls into question the entire hypothesis that “drug-like” properties exist.


Latest Forums

Re:Decimal places in an export?

Friday, 03 August 2018 03:44

Thanks for your question Andre. Unfortunately, as you have noted, the number of significant figures in exported values is fixed at the moment. We've noted the problem and will address this a soon as possible in a future version. Sorry for the inconvenience and thanks again for pointing this out.

Category: General - How Do I...?
Views: 0

Decimal places in an export?

Tuesday, 31 July 2018 07:42

Hi there, I have set the decimal places in the molecular weight column to 2 and they are displayed as two. However, when I export to csv or text, or when I copy and paste into Excel, I only get 1 decimal place in my export. Is there a way to change that? Thank you very much in advance. Best regards Andre

Category: General - How Do I...?
Views: 10357

We're Hiring:C++ Software Engineers

Tuesday, 31 July 2018 01:57

As part of our exciting plans for future product enhancement and growth we are looking to recruit C++ software engineers to work on client- and server-side code development of Optibrium's cheminformatics and computational chemistry software product range. For more information, please visit here. Recruitment agencies need not apply.

Category: Optibrium News & Announcements
Views: 6866

Popular Downloads

A Novel Scoring Profile for the Design of Antibacterials Active Against Gram-Negative Bacteria

Wednesday, 28 November 2018 16:08

In the poster “A Novel Scoring Profile for the Design of Antibacterials Active Against Gram-Negative Bacteria” by Bailey Montefiore, Franca Klingler and Nick Foster, the authors used the rule induction method to define a multi-parameter scoring profile to guide the generation of novel antibacterials active against gram-negative bacteria. The profile developed uses nine ADME QSAR predicted properties

  • Topological Polar surface area
  • Flexibility
  • logD
  • Molecular weight
  • Number of hydrogen bond acceptors
  • Protein Binding
  • Blood brain barrier penetration
  • Solubility
  • ...


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