We noted you are experiencing viewing problems
-
Check with your IT department that JWPlatform, JWPlayer and Amazon AWS & CloudFront are not being blocked by your network. The relevant domains are *.jwplatform.com, *.jwpsrv.com, *.jwpcdn.com, jwpltx.com, jwpsrv.a.ssl.fastly.net, *.amazonaws.com and *.cloudfront.net. The relevant ports are 80 and 443.
-
Check the following talk links to see which ones work correctly:
Auto Mode
HTTP Progressive Download Send us your results from the above test links at access@hstalks.com and we will contact you with further advice on troubleshooting your viewing problems. -
No luck yet? More tips for troubleshooting viewing issues
-
Contact HST Support access@hstalks.com
-
Please review our troubleshooting guide for tips and advice on resolving your viewing problems.
-
For additional help, please don't hesitate to contact HST support access@hstalks.com
We hope you have enjoyed this limited-length demo
This is a limited length demo talk; you may
login or
review methods of
obtaining more access.
Printable Handouts
Navigable Slide Index
- Introduction
- Outline
- Fundamentals
- Three classes of drug targets (1)
- Three classes of drug targets (2)
- Three classes of drug targets (3)
- Encoding pharmacophores
- Primary uses of pharmacophores
- Example of virtual screening
- Flow of lead optimization
- A case where they weren't helpful
- A shape-enhanced pharmacophore
- Pharmacophore-based drug design
- Pharmacophore discovery
- Why is this process so tricky?
- Finding candidate pharmacophores
- Finding the 'best' pharmacophore
- Principle of selectivity
- Why do pharmacophores work? (1)
- Protein structures and pharmacophores
- Protein structures and hypotheses
- Virtual screening workflow
- Why do pharmacophores work? (2)
- Resources (1)
- Resources (2)
- Recap
Topics Covered
- The roles of pharmacophores in drug discovery
- Definition of pharmacophore
- calculating pharmacophore from a structure-activity relationship
- Pharmacophores-based virtual screening
- Lead optimization
- Computational approach for drug discovery project
Links
Series:
Categories:
External Links
Talk Citation
Van Drie, J.H. (2021, May 30). Pharmacophore methods in drug discovery [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved August 21, 2024, from https://doi.org/10.69645/YITR1174.Export Citation (RIS)
Publication History
Financial Disclosures
- There are no commercial/financial matters to disclose.
A selection of talks on Methods
Transcript
Please wait while the transcript is being prepared...
0:00
My name is John Van Drie and today I'm going to
be discussing pharmacophore methods in drug discovery.
I am currently an independent consultant based in the Boston area.
My company is Van Drie Research and I've been active in this area for over 30 years.
I've worked for major pharmaceutical companies,
helped to start a small biotech company,
and now mainly work with small biotech companies in drug discovery.
0:29
In slide 2, I highlight the outline of what I would like to discuss today.
I'll begin by talking about three classes of
drug targets and where pharmacophore methods can play a role.
Next, I will give some basic definitions.
Thirdly, I will discuss the role of pharmacophores in drug discovery.
Then I will give an example of a workflow of pharmacophore-based virtual screening.
Next, I will describe the process of pharmacophore discovery,
how we move from a structure activity relationship to discover a pharmacophore.
Then finally, I'll point you to some resources that will
let you do these type of calculations at home.
1:14
To begin, it's important to have an answer to the question:
what is a pharmacophore?
The answer is:
it is a spatial pattern of functional groups essential for biological activity.
This is a pattern that emerges from a set of molecules and their biological activities,
in other words, a structure-activity relationship (SAR).
One of the key points to note in this definition is that this is a 3D thing.
'Spatial' refers to three dimensions and the functional groups are things on the molecules,
a very important aspect is that the presence of
these functional groups are essential for biological activity.
In general, when they are not there,
you will not see biological activity.
We'll see more examples of this and this will become clearer.
Why do we need pharmacophores?
I will show you some examples of how we can discover
novel chemical starting points by
virtual screening to jumpstart a drug discovery process.
Next, we can use pharmacophores to drive
iterative molecular design, usually in
those cases where no structure of the drug target is available.
Again, I will give you an example of that.
One can think of three classes of drug targets.