Boost your proficiency in computational chemistry and drug discovery with Python! In the rapidly evolving world of in silico research, programming has become an indispensable skill. "Python-ist Cookbook for Drug Discovery" is an essential practical guide for chemists, biologists, and computational scientists looking to harness the full power of Python to tackle complex molecular challenges. This handbook guides you step-by-step, starting from the basics of Python, Conda, and PyCharm, exploring data types, control structures, and object-oriented programming. You will learn to manipulate files, including PDB formats, and interface with databases. Next, you'll dive into fundamental libraries for CADD (Computer-Aided Drug Design): Discover practical applications such as molecular docking with Vina and molecular dynamics with OpenMM. Finally, the book introduces key concepts of machine learning (with Scikit-learn) and deep learning, progressing to the use of TensorFlow and neural networks for predicting molecular properties. With a hands-on "cookbook" approach, this book will be your ideal companion for applying Python to drug discovery, from the fundamentals right through to advanced deep learning techniques.
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