Data Science for Computational Drug Discovery using Python (Part 1)

In this video, I will show you step-by-step in this End-to-end Bioinformatics / Cheminformatics tutorial on how to use Data Science in a Computational Drug Discovery project as we reproduce the research work of Delaney by predicting the solubility of molecules in Python using scikit-learn, rdkit and pandas libraries.

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[DataProfessor]

Did you find value in this End-to-end tutorial in If you would like more videos like this please give it a 👍Like and ❤️Subscribe to the channel. Please comment down below your thoughts and suggestions 👇

[FrancoCiminoPrado]

I'm just starting with python, I'm an organic chemist looking to change my field from wet lab to comp chem, this is gold for me, thank you very much.

[michaeloladunjoye]

I'm presently working on drug discovery with deep neural networks and I found this tutorial very helpful.

[epicakku]

i m a student in india i have so much interest in bioinformatics and i found u thank u so much.... I m currently studying to get in a college for bioinfo undergrad

[traveldiaries]

That's great, kindly make a whole series for drug discovery pipeline using ML/DL methods, Thanks you

[sebastianjorgecastro]

I would like to suggest a video using RDKit for conformational search and energy minimization. I'm just starting my bioinformatic project and this video was really helpfull! Thanks!

[sandeepurandur]

Hey, I'm a pharmacy graduate and I'm new to data science, we're working on solubility prediction, your video seems to be useful to estimate the aq.sol of compounds. We have few new compounds whose solubility needs to be estimated. If you can tell me how to use the above method for new compounds it will be more helpful to us.

[michalisgeorgiou]

Thank you for your videos they are amazing!! Is it possible to provide us with some tips theoretical or practical knowledge on the data science for bioinformatics? e.g which are the most used data-preprocessing steps, feature selection steps and models, validation modes and on which bioinformatic problems can we use them?

[josejonnyrodriguezfajardo]

I already subscribe to your chanel. First time I found something like this after very long time searching for this kind of videos. I'm very pleased with the information on this video. Congratulations 👏🎊🎉 dear Data professor.I want to become data scientist on the field of drugs discovery and design, can you advise me where to start and which book should I reed first from the list below. Thank you.

[marcofestu]

I was waiting for this one, thank u 😁

[gustavoespinoza]

You can use pandas apply function to simplify a lot of the computation involving the ratio between aromaticity and heavy atoms.
if you define a function

def foo(row):
## compute aromaticity by heavy atom for a single row
## row contains the fields for a given row in your pd dataframe

then do

df["aromatic_to_heavy"] = df.apply(foo)


I think with pandas its best to use their in-built functions for iterations to save computational power

[sametgumus]

thank you professor please share more about drug discovery

[rasianaik]

awsome you please make a video on extracting important information of drugs like chemical structure, target proteins, sideeffects from different databases...thankyou

[xjeffrey]

Thanks, professor. It is a really good tutorial. Can I use this method to predict the solubility of one chemical in a liquid solution (or lipid solubility)? If not, is there any suggestions or tools I can use for lipid solubility prediction? Thank you very much.

[zapy]

Very useful.
Where to find good data for training?

[liaanggraini]

Hi prof, thank you for posting and sharing knowledge. My background is computer science and I am interested this topic about data science or AI driven in drug discovery since last year especially about drug interaction. However along the way, I found some difficulties regarding to understand this biological data, process and terms. Could you give me some tips to thrive in this field? I really want this field a
to be my primary research topic in master degree

[louisl]

Thanks. It is very great learning process via your video

[vrschwrngsthrtkr]

How can this be used to do DIY, at home drug discovery? What I mean by this is, does this only have academic value or can you apply the results to something you can easily get without an university degree or comparable credentials? As you might know, a small company started selling kits that allow you to genetically modify bacteria and frogs with crispr. I am looking for something along the lines.

[ernestbonat]

Excellent videos by the Data Professor. Feel free to read the following blog paper on Medium website “Apply Machine Learning
Algorithms for Genomics Data Classification”. This will help you to understand how to apply Machine Learning algorithms for
genomic data classification. This blog paper contains the latest ML/AI technologies applied to human genomic data classification today.

[miroslavanedyalkova]

Could you share the notebook? Very nice tutorial.