Відео

Thanks a lot 😊

Happy to help always

Very happy to know that is was useful to you. Definitely will make more videos.

Thank you very much Sir

Definitely will do soon

No.

May be. It depends on the study

@@pharmazest Thank you.

No. First you have to do energy minimisation and the MD. This will give better otherwise the molecule may behave erratically during MD simulation. You can consider it as a preparation step before carrying out MD

@@pharmazest I mean method. Is it dynamics or statics or something else?

@@deckuofm It is dynamics not statics. Several conformations are generated and calculated, sometimes the values are averaged as per different calculation methods.

pdb files are for proteins only small molecules have separate databases like NCBI, Pubchem. Instead you can save your ligand file in pdb format using "save as" option in any molecular modeling software like Pymol, Discovery studio, etc.

@@pharmazest Thank you

I am sorry. I don't know the answer for this

Docking is a complex formation between two molecules and studying their binding affinity. Generally it is done between a ligand and protein, but sometimes we can do protein protein docking also. There are software and webservers available for this.

@@pharmazest How efficient can be those newly developed proteins? Are they as good as natural?

Good question. It is not possible to automate the entire process maybe some part can be automated, because every small molecule you want to study is unique. Some structures may pose challenges in parameterising and some are easy and simple. So you have to monitor in between.

@@pharmazest Is it possible to get such a job, where and what is its title?

@@deckuofm Yes. You have to do relevant courses and get a job in CADD as a Drug Design scientist, Computational chemist, etc

@@pharmazest Previously, I needed only some computer programming skills. A specialist assisted me. I did not need a special education. Is it possible for CADD?

@@deckuofmyes it is possible

Sure

Check the ligand structure. It may be due to your ligand preparation process. Check the pdbqt file of your ligand before docking. You can convert the 2D ligand to 3D by using Avogadro or OpenBarbel software. Modify ligand representation. Experiment with different representations of the ligand molecule. Try alternative file formats or representations, such as SMILES, MOL, or SDF, to see if the error persists. Sometimes, converting the ligand structure to a different format can resolve issues related to fragmentation.

You need to do Mpharm along with CADD certificate courses to make a career in CADD

Thank you for the feedback. To learn CADD I have listed the different books in the community post, go through the community post. To learn software the manual and tutorials will be available on the web. For example, if you want to learn molecular dynamics, go to google and type gromacs. On the gromacs webpage all the details will be available. I have posted some demo videos on Pymol, Discovery studio and PyRx in the playlist "Demo videos". Watch the playlist to learn these software. For more videos on different topics that will come in future, subscribe to the channel, so that you get the notification. 🙂🙂

Can you be more clear about which services and what companies you are asking?

@@pharmazest pharmaceutical companies, docking, drug screening services, etc. Can a small business be based on CADD?

@@Ricocase yes

Thank you for the feedback🙂

Thank you🙂Sure

Glad that you liked it. Thank you for your feedback.

No. AI depends on experimental data to predict the results, hence it cannot replace human work.

@Kelly oigianber Glad that you have won over a very depressing and devastating illness 😊. God bless you and your family with good health🙏🙏

@ Uttar shah Find colleges that provide MSc in Pharmacoinformatics or Drug design and join the course.👍

Mam,will you please help me to learn molecular docking from the starting step,Please Mam

@@Florafauna-f Sure. Mail me at info.pharmazest@gmail.com

Thank you. Glad that you liked the video😊

Thank you for the feedback. Sure will do in future

Not necessarily. Life sciences students are also eligible but you need to do courses in CADD and a PhD degree also will add more value for better opportunities

Noted

Sure

Sure. Will do in future.

I hope you understood the key points. I tried to make CADD concept as simple and easy as possible so that not only pharmacy students but also any life science student can understand. Follow the CADD playlist so that you will get an overall idea on the subject. Read books like Cheminformatics by Gasteiger and Molecular modeling by Andrew R Leach. You can Email me for more information - info.pharmazest@gmail.com All the best😊

Don't worry if you are interested in learning CADD join and learn from a good institute and read some good books on CADD. All the best. Everything is possible.

Thank you very much Sir for your appreciation 😊😊

Thank you Madam

Thank you for your feedback. Happy that you liked the graphics. You will definitely master the field don't worry about it, just put in your best efforts in studying and understanding. CADD is an interesting and challenging field to work. All the best.

I would like to undertake research in this line, please guide

Thank you Reshma