Chemistry Tech Talk: Virtual Reality-Based Drug Discovery and Chemical Education Game

MINT stands for molecular interaction
using new technologies and it’s it’s a chemical platform it’s a chemical
education and gaming platform which we have made which can actually teach
people about molecular interactions it’s an immersive environment so you are in
there with the molecules in this new world that’s why it’s kind of a virtual
world and and you can play and understand how these molecules interact
with each other and the backend of this program is guided by the model which we
have in our lab the CANDY software suite which we have which is a models
which we have made for how molecules interact and and that gives a score so
that gives a student any student or anyone playing an idea of oh if I have a
carbon nitrogen oxygen and sulphur and if I if basically I put in another
molecule here maybe a phosphorus next to the carbon and oxygen it will it’ll
it’ll bump up the score in this complex chemical environment what makes our
project unique is how we’ve incorporated gamification into along with the
chemistry in order to make one cohesive experience for example some people have
made tools example just to fit a molecule into a binding pocket right
people have done a lot a lot of doing with that but they don’t allow
manipulation of that molecule all right everything is static they’re able to
walk around sort of this protein interaction binding site they able to
look around in a virtual reality space but they’re not able to manipulate to
move things around they’re not giving a score they’re not given other game
elements that we have incorporated an intimate which they have not so there’s
a lot of view our tools out there for visualizing proteins visualizing protein
small molecule interactions but no other platform as far as that I’m aware of
allows manipulation so we hope that the future of our project can build upon
that success in the sense that we can build on gamification we can build on
manipulation so what I’m gonna do right now is I’m going to the utility panels
and then I’m gonna go to the libraries and in the library about open
up specific molecules as for the test
subject on this of this demo yeah and what we are seeing in front of me is the
virtualization of this for this molecule just open it up and I can
kind of like changing a change map or viewpoint like where I want to look at
it I like to rotate my characters the kind of position myself right really see
and know the the structural informations of this molecule and I can also kind of
like conduct different kind of interactions I want to do is with the
target I can say first okay let’s go to the manipulation panel and then choose
graph which is basically enables user to kind of reposition
the molecule structure as I select it grab I can just put my controller on top
of the atoms and then click the back button to ready I’m just drag-and-drop
this structure anywhere I want and as I’m interacting is this structure
there’s actually in the numeric like better here it’s the number that
represents the scores that’s actually another really important and interesting
aspect of this application is that every interaction or every move that user
makes in the in the application is reflected back as like as a number so
it’s really good that number is really good indicator of whether or not the
user the interaction the users making is correct or is beneficial to to the
structure in this case the program is integrated into into the VR game engine
so in that way you can pick up your own target like a drug discovery target if
you will have your own molecule put in and and change that molecule or even say
that if I want to make these let’s say if I want to make these these 10 or 100
analogs of this compound so and so you can take those ten or
hundred analogues and see and ask the question which ones of these will
interact the best with my target on a computational scale and then select a
few of them which did interact kind of my goal here is really twofold one
definitely is education I’m really passionate about that to have students
learn and experience if you tell someone this is a hydrogen bond or this is a
covalent bond and they forget after 20 years down the line if they are not in
in science but instead of that if they actually discover that and see that why
their score increased that will always stick in there in their head from the
beginning write it since we are children we always explore the world and we try
to kind of learn in that manner so rather than someone just coming and
lecturing and telling you that this is how you should do and this is how the
world is you can actually explore it now this molecular world and find out why
obviously you’ll have to work with the teacher and and with the instructor to
kind of get those those different puzzles in place and it has to be
developed around it cannot you can you cannot just say go and play this game
but but from the education said I think it has much more value in that regard on
the science side I think my my vision really is that this could really become
a crowdsource drug discovery or drug design game my my bachelor’s was in
mechanical engineering actually and so I’m an engineer as a bachelor’s
but then I went on to do computer science and computational math at
Stanford and my PhD was in the area in computational chemistry so I use
principles of computer science and computational math in that and then I my
postdoc was an experimental immunology so my lab does make models and for
chemistry or for drug design in the specifically for immunology
and specific immune cells and this particular project is is is really a
connection between as you rightly pointed out computer science and
chemistry in that the developers were there
one of them you met Wei he was an undergraduate in computer science and he
started working on this project we also worked with the Envision Center
initially and we are doing some parts together of the project as well this
project originally was funded through the instructional innovation award and
and that helped a lot in getting getting the ball rolling and getting up to this
stage where we can really release these things out in the public domain and the
other side students on chemistry my graduate student Jonathan who you’ll be
talking to he was responsible for the backend of the modeling part of
integration of modeling part to the to the front end which is the gaming and
the computer science part of of this so I think kind of it I mean frankly I have
had fun over the years with meetings regarding this project because it brings
together both of these worlds in a very nice way and ultimately serves something
for the for the larger purpose of science hopefully

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