Essays about: "In-silico drug design"
Found 5 essays containing the words In-silico drug design.
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1. Design and Evaluation of Peptide Binders : In silico evaluation and comparison of generative AI for de novo peptide binder design
University essay from Uppsala universitet/Beräkningsbiologi och bioinformatikAbstract : Peptide binders are short proteins that bind to larger proteins. Due to peptide binders having high specificity and being cheap to synthesize, they are a prime candidate for drug design. Creating new proteins in silico can be divided into three steps: protein backbone generation, sequence design, and computational filtering. READ MORE
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2. In silico design of small molecular libraries via Reinforcement learning
University essay from Uppsala universitet/Institutionen för farmaceutisk biovetenskapAbstract : During the last decade, there is an increasing interest in applying deep learning in de novo drug design. In this thesis, a tool is developed to address the specific needs for generating small library for lead optimization. The optimization of small molecules is conducted given an input scaffold with defined attachment points. READ MORE
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3. Evaluation of Fragment-Based Virtual Screening by Applying Docking on Fragments obtained from Optimized Ligands
University essay from Uppsala universitet/Institutionen för läkemedelskemiAbstract : Fragment-based virtual screening is an in-silico method that potentially identifies new startingpoints for drug molecules and provides an inexpensive and fast exploration of the relevantchemical space compared to its experimental counterpart. It focuses on docking small potentialbinding fragments to a binding pocket and is used to design improved binders by growing thefragments or joining fragments using suitable linkers. READ MORE
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4. Model Predictive Control with Invariant Sets in Artificial Pancreas for Type 1 Diabetes Mellitus
University essay from Reglerteknik; Tekniska högskolanAbstract : This thesis deals with Model Predictive Control (MPC) for artificial pancreas for Type 1 Diabetes Mellitus patients. A control strategy exploiting invariant sets in MPC for blood glucose level control is developed, to the authors knowledge for the first time. READ MORE
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5. Random forest och glesa datarespresentationer
University essay from Högskolan i Borås/Institutionen Handels- och IT-högskolanAbstract : In silico experimentation is the process of using computational and statistical models to predict medicinal properties in chemicals; as a means of reducing lab work and increasing success rate this process has become an important part of modern drug development. There are various ways of representing molecules - the problem that motivated this paper derives from collecting substructures of the chemical into what is known as fractional representations. READ MORE
