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Design of Macromolecules Using ML Summary

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28 views2 pages

Design of Macromolecules Using ML Summary

Uploaded by

ramoji205101
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Introduction: -

The ground-breaking development in biomedical research has shown an increase in the


availability of biomedical data. But researchers have raised whether the transmission and transfer of
biomedical data are done correctly to extract practical knowledge. Especially in the pharmaceutical
sector, there have been several pieces of research, research outcomes, clinical data, and ethnic
population-wise data, and other experimental data are available. In this case, the pharmaceutical
sector with drug discovery is a process that is very costly, time-consuming, and subject to many
formalities.

The average cost for getting a new drug by the various phase of drug development can range
from $1 to $2 billion and consumes up to 15 years. Upon considering the research question, the
available data on this domain can be used to develop new drugs, which can be more accurate,
timely, and cost-effective.

Researchers worldwide are continuously developing innovative methods and algorithms to


obtain suitable molecules with a short time and cost-effectiveness. Significantly, the introduction of
artificial intelligence (AI), deep learning (DL), machine learning (ML), and computational chemistry
towards drug discovery has shown a significant impact on its success rate. These methods alone or
jointly combine to form new strategies that incorporate a wide range of efficient algorithms that
enhance the predictions

Design of Macromolecules: -

Macromolecule: -

These are distinguished by identity and arrangement of Monomers and Linkages. Where,
the Monomers are the building blocks and Linkages are the connecting individual monomers.

Biomacromolecules: -

These are also called as Biological Macromolecules, which are occurred naturally in the
Human beings.

These forms the basis of life, mostly like the strands of RNA/DNA.

Artificial Macromolecules: -

The Artificial Macromolecules are just ubiquitous and indispensable to life. These are just
things like cups, covers, Polyethylene Bags.

Approach: - (Methods and Tools)

Monomer Representation: -

A monomer or individual macromolecule was represented at first by the physical chemical


descriptors, starting with a molecular weight.

Macromolecule Representation: -

Macromolecules are represented on the basis of the differentiating group, composition, or


Sequence/topology definition.
Ex: - Peptides are sequence defined macromolecules.

Similarity Computation: -

Chemical dissimilarity is computed using sequence alignment or graph edit distance and
scored using Tanimoto matrix.

Similarity computation with M.L: -

Here we put the three matrix into place starting with

1. Data Type
2. Dataset size
3. The task

If the Dataset size is less than 100, we could use the simpler models. But id the dataset size is More
than 500,600, or even greater, then dataset size is enough to do something like Convolutional Neural
Networks, Craft Neural Networks over non-linear molecules.

Depending on the task all of these models, simpler models, CNN and Craft Neural Networks, GNNs
were used based on the Regression and Classification. To discover new molecules, we used a
language based model (or) Recurrent Neural Networks.

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