Waqar Hussain Bilal Rasheed

Machine Learning and Drug

Discovery
Problem Identification and Issues
Machine learning algorithms are becoming greatly beneficial for drug development. According
to a recent paper, Use of machine learning approaches for novel drug discovery, they can now
be applied in several steps of the drug discovery methodology. These include the prediction of
target structure, prediction of biological activity of new ligands through model construction,
discovery or optimization of hits, and construction of models that predict the pharmacokinetic
and toxicological (ADMET) profile of compounds. In drug discovery, the molecular dynamics
simulations help in the study of the motions of biological macromolecules such as proteins and
nucleic acids. Atomistic computer simulations of therapeutic proteins/enzyme and their
associated small-molecule ligands can play in drug discovery, including the identification of
cryptic or allosteric binding sites, the enhancement of traditional virtual-screening
methodologies, and the direct prediction of small-molecule binding energies. The drugs are
actually the inhibitors for a specific enzyme involved in a specific disease and these inhibitors
cause inhibition of that enzyme by docking with the active sites. Around 40% of drugs which are
discovered through in silico approach, fail in clinical trials as the ADMET (absorption,
distribution, metabolism, excretion and toxicity) properties are not analyzed in these approaches.
These failures can lead towards finding new drugs that can be costly. Accurate prediction of

ADMET properties can help in overcoming these failures and can be inexpensive. The in silico
approach for drug discovery helps in finding drugs for diseases instead of the experimental work
by docking mechanism. Many biologists and drug chemist find it difficult to find the suitable
method for drug discovery while using in silico approach.

Comparisons
The survey will compare all the computational techniques and algorithms which are used in drug
discovery to find the suitable and optimal methods.
The implications of machine learning for drug discovery are tremendous. A paper released by
Google Research last year further explored the issue. Entitled Massively Multitask Networks for
Drug Discovery, it examined how using data from a myriad of different sources could better
determine the chemical compounds that would serve as effective drug treatments for a variety of
diseases. Pharmaceutical companies are currently lacking the skills to use such complex
computational methodologies, so AstraZenecas partnership with Human Longevity and the
involvement of Google is likely to be the future of such endeavors. It is unlikely to be a smooth
road. The complexity of drug discovery could limit the impact of machine learning, as even the
author of the Google paper admitted. However, the advantages and necessity of technology
surely make it worthy of further investigation, and it will likely take partnerships to do it.

List of Papers

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Fox T, Kriegl JM. Machine learning techniques for in silico modeling of drug

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in

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