Computer-Aided Drug Design

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According to the speaker, what two fields led to the possibilities of computer-aided drug design?
Computer science and quantum theory
Quantum theory and medicine
Biology and physics
Mathematics and computer science
According to the speaker, what is an example of an inefficient process?
Current methods used in bacterial studies
Early ways of testing drugs
Chemical studies of toxical effects
Commercial production of antibiotics
How did early researchers attempt to create drugs?
By mimicking nature
By examining virus behavior
By studying folk remedies
By creating synthetic chemicals
Why does the speaker tell the story of Fleming's discovery?
To describe Fleming's most significant achievement
To explain how organic chemistry produces antibiotics
To introduce the topic of infectious diseases
To explain one of the first instances of rational drug design
According to the speaker, what are very powerful computers needed for?
Analyzing toxic proteins
Experiments on natural drug sources
Examining cell defense mechanisms
Investigating bacterial molecules
Why does the speaker mention ambitious students at the end of the lecture?
To express admiration for student research
To recommend a career path
To encourage them to do their best in class
To describe research being conducted in the field
According to the speaker, which is the most rapidly growing field in many countries?
Computer design
Computer-aided drug design
Molecular biology
Parallel distributed computing
What does the speaker note about the development of these two scientific fields?
One developed out of the other.
They both originated from physics.
They arose largely independently of one another.
They both relied on the discoveries of a single researcher.
According to the speaker, what early method is still being used today?
Human volunteer testing
Computer simulations
Trial and error
The publishing of research results
What does the speaker suggest about Fleming and his discovery?
He made a mistake in his findings.
He could not have made the discovery alone.
His results were not trustworthy.
He was very lucky.

The development of both, quantum theory, and computer science...
Though occurring within the physics and mathematics communities, have developed to a large extent without communicating with each other.
Very interestingly, we have found that within biology, and within the idea of developing new drugs, within the field of medicine.
That these two great revolutions and science can be brought together,
and aid us in actually fighting one of the great battles of all science, that is combating disease.
How does one do this.
The advent of quantum theory has helped us actually look at, not only atoms not looking at just molecules, but atoms and even subatomic particles.
Looking at the way even electrons behave, over time.
Computer science has given us, more and more powerful computers with which to do the very, very complicated calculations,
that are needed in order to understand how, atoms, subatomic particles and particularly electrons actually move within the structure of very very complicated much larger, uh, molecules.
Within computer aided drug design, a brand new field, a field that is flourishing, particularly within Japan, particularly within Germany, the United Kingdom and the United States of America.
Such incredibly powerful computer technology has now been integrated fully.
And with more and more uh powerful computing and such revolutions as fuzzy logic.
And revolutions such as parallel computing.
Wherein millions, if not billions of calculations can be done simultaneously.
These have allowed us to look at very, very complicated molecules.
The molecules within the body that are the cause of disease, and look at the way they behave over time.


The old means of designing drugs were very inefficient.
They would involve chemists looking at nature to a large extent, to see how nature behaves, what kind of chemical.

Um, do plants and animals use to defend themselves from infection naturally.
The chemists would then attempt to mimic the behavior of these chemicals in the laboratory.
A second method that chemist would use was a very, very famous one that has been with us since the advent of rationality in man, otherwise known as trial and error.

The focus would be on developing large, incredibly large volumes of non-toxic or semi toxic chemicals, and then testing them on laboratory animals.
This form of irrational drug design was used for a very long time and proved to be actually quite efficient, inefficient.
The point can best be illustrated by some of the more fortuitous discoveries of antibiotics.
For instance, the work of the rather famous Sir Alexander Fleming, um, which was nonetheless an extremely fortuitous discovery.
Fleming, and in an attempt to grow bacterial on on plates, realized that he had left his bacterial plates out a little too long in the bench.
He came the next morning, trudging into lab to find mold, mold growing on his bacterial plate.

An unperceptive scientist would've thought that this was just yet another failed experiment, multi plates bad results.
Instead, what Fleming observed was, uh, absolutely an essential discovery for all of medicine.
He looked at the plate and realized that on the plates that were not spoiled, his bacterium grew and were quite happy.

When he looked at his moldy plates, on the other hand, his bacteria were not happy at all.
Instead, in the region in which the mold was growing, a very large ring of Barron's space was open, meaning that the bacteria had been killed immediately recognizing the possibility that the fungus was excreting some chemical that was killing the bacteria.

Fleming went to his associate and asked, "What is, what is it? What can we take from the fungus? What chemical can we find that mimics this ability destroy all of the bacteria that might plate? If we can master that, we can definitely be able to find one, uh, sort of chemical, maybe an assortment of chemicals from different species of fungus that can allow us to combat bacterial infection."

Fleming's discovery was not actually brought to bear until many decades later when Chain and Flore then dug up his old paper, published in rather obscure journal, um, went from, uh, in which he was the first author, and then proceeded to isolate Penicillin.
From Penicillin came an assortment of other antibiotics or fungal chemicals that can be used to destroy or kill bacteria.

The attempt by scientists, um, since Robert Woodward and other great organic chemists who showed that synthetic organic chemistry could also produce antibiotics.
The now the pennant has been to take variations on fungal chemicals and synthesize them in the laboratory for the most part, despite the move towards rational drug desire.

Or in the words of Nobel Prize winner or EJ Corey rational synthesis.
The, the ability for us to build up our stockpile of antibiotics has been very, very slow in coming.
In fact, the ability for us to continue to mount a very potent offensive antibacterial infection by continuously developing new antibiotics as slowed considerably.

Given to the point that certain forms of tuberculosis once considered to have been wiped out, uh, among mankind, have now originated in some urban populations. Even in the West, have always been prevalent to some extent within the larger cities, within the third world.
But now, um, even in societies where we do have exposure to the, the of antibiotics, uh, certain forms of tuberculosis and certain forms of, of bacterial meningitis and bacterial encephalitis have also come back to besiege.
The western populations, as more and more bacterium become immune to, to the antibiotics, the need therefore is to be able to look at what molecules exist within our enemies, the bacteria. To do this, we need very potent computers.

We need the ability to go and look at the macromolecule and see the way it behave. Instead of attempting to mimic what nature has developed, look for brand new ways of developing very novel chemicals that may not exist in nature.
But instead conform to the laws of quantum theory using the extremely potent computers that we have at our, at our disposal.

And so doing, we can now use multiple calculations and in a very aggressive attack in developing new organic molecules that can sit within, let's say, a bacterial protein that is causing disease within our bodies and developing something that will destroy either inhibit its function, uh, render it insoluble, such that it comes out of solution and is sec excreted from the body or destroys the bacteria before it can produce the, the toxic protein.

These would take centuries, a fortuitous experiment defined from nature, the benefit of computer science and the use of quantum. To do, to accelerate the process of discovery, to sift through all of the possibilities that nature could possibly give us for new drugs to combat infection, um, gives us the opportunity to stay multiple steps, maybe not just one step ahead of disease, but multiple steps ahead of disease and the potent with more powerful computers as we focus on moving away from, um, silicon based computers to optical on computers using optical memory, using fuzzy logic, um, to a much wider extent other than for purposes of defense. And we now have them for purposes of developing new drugs for medicine. And as we refine and simplify, um, some of the equations otherwise known as wave functioned within Quantum Theory, as we make them simpler as we make computer code that is simpler and have more powerful computers, we can therefore, uh, now produce drugs, um, to a much more rapid extent. This is a burgeoning field and as a field that offers great rewards to the ambitious student who wants to cure disease, who wants to fight, um, against, uh, all of the afflictions that are now, um, besetting, mankind.