Computer Aided Drug Design


you Hello everyone I am planning to conduct
a course on computer aided drug design this is going to be a 40 lecture 8 weeks
course and you will have quizzes as well as the final exam drug discovery and
pharmaceutical business is a very business big business
it’s a 1.1 trillion US dollars which is a huge business and many drugs fail
although they work very well in the lab they fail because they do not have
stability or maybe they are toxic or they have side-effects or maybe they
have poor efficacy and so these are found when animal trials are conducted
or a human volunteer trials are conducted so the money that is spent on
the R&D goes down the drain so drug discovery is a very expensive process
they say almost 1 billion u.s. dollars is spent on discovering in normal
molecule and it takes about 10 years so computer aided drug design can really
help in reducing the cost as well as speeding up the entire process because
computers can scan a lot of molecules and identify using software’s whether
they have the desired drug likeness property that means whether they have
good absorption in the GI with distribution whether they are stable at
various pH conditions whether they get excreted properly and whether they have
side effects toxicity and so on so there are a lot of software is available to do
that sort of calculations so I am going to talk about all these I will be
talking about molecular modeling I will be talking about molecular mechanics
force fields quantum mechanics I will talk about the ligand based drug
discovery as well as the target based drug discovery in the ligand based we
will look at the pharma kippur modeling we will look at the quantitative
structure-activity relationship to mention lqs AR or three-dimensional QSAR
and then we will look at them how the molecules the ligands go and bind to
target it could be a protein enzyme and how they go and bind very efficiently
how do you go about designing molecules so that it makes the protein or enzyme
inactive by effective binding so we will also demonstrate a lot of software all
freely available software in the net so I’m going to talk only about freely
available software there are plenty of software’s which can do the job
excellent software’s software’s for molecular modeling molecular mechanics
software’s of their new pack which is a semi empirical quantum mechanics one of
the best software’s we have a auto doc which can do the docking of ligands to
protein we have built QSAR 3d cursor software’s which can do quantitative
structure-activity relationship we have software called pharmacists which can
find out the pharma kippur features of elegans all these are freely available
in addition we will look at plenty of databases databases like Zink database
databases like FDA drugs DB drugs comm so plenty of databases which have
structures of millions and millions of drugs nutraceuticals just plain
molecules so we will be looking at all these and I hope I you enjoy the course
I hope I will learn how to use the various softwares for designing
molecules not only with the good efficacy or activity but also with the
good drug lightness property and good absorption distribution metabolism
excretion property as well as with good bioavailability properties ok so I hope
we joined the course and get benefitted from this course ok I’ll see your own
bye

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