Anyone know introductory computational drug design literature of great value.

I found plenty from web stores, but some of these cost €100 or more. I'm not sure if all of them are as worthwhile.

Ideally looking for a ~45 euros book that's brilliant. Since I've found these in other disciplines.

  • $\begingroup$ Have you found an answer to this yet? Please update us! I gave my +1 long ago :) $\endgroup$ May 28, 2023 at 2:19
  • $\begingroup$ I've found it worthwhile to read research papers to understand general processes that researchers go through, but some of the papers are hard to read without an intuitive grasp on the subject since the papers often move at a fast pace, and assume that the reader is familiar with some common phenomena. $\endgroup$
    – mavavilj
    May 28, 2023 at 19:24
  • $\begingroup$ I didn't see your response because you didn't ping me with the @ character. Anyway, this book by Camps might be helpful to you, I asked him if he'd like to answer your question. $\endgroup$ Jun 11, 2023 at 17:33

1 Answer 1


Molecular Docking Simulations: A comprehensive guide for beginners

One of the most commonly used tools in the drug design chain is molecular docking.

Our book presents a general view of the current methods, implementations, validation, etc. The data of the book is below:

Title: Molecular Docking Simulations: A comprehensive guide for beginners

Drug discovery researchers use molecular docking simulations. These simulations anticipate the binding affinity and orientation of a tiny chemical with a target protein, helping identify medication possibilities. Molecular docking simulations employ computational algorithms to estimate a small molecule's best binding pose in a target protein's binding site. The simulation identifies the binding mode with the highest affinity to anticipate the small molecule's therapeutic efficacy. Molecular docking simulations are ligand-based or structure-based. Structure-based docking simulations employ the target protein's three-dimensional structure to predict the small molecule's binding mode, while ligand-based simulations use the small molecule's characteristics to estimate its affinity. Researchers use molecular modeling tools to visualize small molecule-target protein binding in molecular docking simulations. The software calculates interaction energy to predict small molecule-target protein binding affinity. Molecular docking simulations can rapidly predict the binding affinity of many tiny compounds. They are useful for drug development, which involves identifying promising molecules from a huge pool. Protein engineering, protein-protein interactions, and drug discovery involve molecular docking simulations. They help researchers in these domains understand molecular pathways and design novel medicines.

Availability: Amazon stores as Kindle eBook and paperback.


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