Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 8 of 8 for “"Computational drug design"”.
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Tackling the bigger picture in computational drug design : theory, methods, and application to HIV-1 protease and erythropoietin systems
This thesis addresses challenging aspects of drug design that require explicit consideration of more than a single drug-target interaction in an unchanging environment. In the first half, the common challenge of designing a molecule that recognizes a desired subset of target molecules amidst a …
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AI Enabled Drug Design and Side Effect Prediction Powered by Multi-Objective Evolutionary Algorithms & Transformer Models
… large search space and conflicting objectives, drug design and discovery is a difficult problem for which new machine learning (ML) approaches are required. Here, the problem is to invent a method by which new, therapeutically useful, compounds can be discovered; and to simultaneously avoid …
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Lbpi: A Web Interface For The Identification of Allosteric Ligand Binding Sites
… ligand binding site identification in potential drug targets is an important step for computational drug design. Ligand binding specificity analysis (LIBSA) is one of the protocols that utilize filtering algorithms to assess the propensity of a site on a target structure or structures to bind a …
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Lbpi: A Web Interface For The Identification of Allosteric Ligand Binding Sites
… ligand binding site identification in potential drug targets is an important step for computational drug design. Ligand binding specificity analysis (LIBSA) is one of the protocols that utilizes filtering algorithms to assess the propensity of a site on a target structure or structures to bind a …
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Identification of features contributing to binding promiscuity of small-molecule inhibitors for rapidly mutating targets
… rate and rapidly develop resistance to existing drugs. Among the various strategies that have been explored for the design of broadly binding HIV protease inhibitors, the substrate envelope hypothesis which is based on the idea of designing drugs that mimic the structural features of substrates …
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Improving de novo molecule generation for structure-based drug design
*De novo* molecule generation for drug design has seen a resurgence in recent years, mostly due to the rapid advances in machine learning (ML) algorithms that utilise deep neural networks, resulting in a plethora of ML-based generative models. However, there is often a large disparity in published …
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Rational Development of New Inhibitors of Lipoteichoic Acid Synthase
… stable inhibitors of eLtaS still remains. Computational-aided drug design (CADD) is a cost-effective and useful approach that has been widely integrated into the drug discovery process. The protein eLtaS lends itself to be a good target for CADD since its crystal structure and a known …
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Computational engineering of small molecules to treat infectious diseases
Rational drug design of small molecules has led to the development of robust therapeutics that are currently used in the clinic. However, key challenges remain in designing drugs against infectious disease targets that are susceptible to mutation. To achieve full clinical efficacy against …