Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS
نویسندگان
چکیده
Structure-activity relationship (SAR) is one of the foundational principles of biomolecular activity and states that similar molecules have similar biological activity. This work is focused on the utilization of enzymatic reactions in order to augment ligands with small apolar substituents. These modified molecules will then be employed for establishing the SAR of a ligand series. For this purpose, prenyltransferases (PT) seem like an attractive avenue. Their enzymatic attachment of the apolar prenyl moiety [1] (Figure 1) is desirable, as it does not require the precise geometric orientation of a polar interaction. In the initial phase of this project, PTs and their reactions were catalogued and digitalized: A MySQL-database
منابع مشابه
Optimizing Cost Function in Imperialist Competitive Algorithm for Path Coverage Problem in Software Testing
Search-based optimization methods have been used for software engineering activities such as software testing. In the field of software testing, search-based test data generation refers to application of meta-heuristic optimization methods to generate test data that cover the code space of a program. Automatic test data generation that can cover all the paths of software is known as a major cha...
متن کاملImprovement of generative adversarial networks for automatic text-to-image generation
This research is related to the use of deep learning tools and image processing technology in the automatic generation of images from text. Previous researches have used one sentence to produce images. In this research, a memory-based hierarchical model is presented that uses three different descriptions that are presented in the form of sentences to produce and improve the image. The proposed ...
متن کاملAutomatic Workflow Generation and Modification by Enterprise Ontologies and Documents
This article presents a novel method and development paradigm that proposes a general template for an enterprise information structure and allows for the automatic generation and modification of enterprise workflows. This dynamically integrated workflow development approach utilises a conceptual ontology of domain processes and tasks, enterprise charts, and enterprise entities. It also suggests...
متن کاملAutomatic Workflow Generation and Modification by Enterprise Ontologies and Documents
This article presents a novel method and development paradigm that proposes a general template for an enterprise information structure and allows for the automatic generation and modification of enterprise workflows. This dynamically integrated workflow development approach utilises a conceptual ontology of domain processes and tasks, enterprise charts, and enterprise entities. It also suggests...
متن کاملA Hybrid Meta-heuristic Approach to Cope with State Space Explosion in Model Checking Technique for Deadlock Freeness
Model checking is an automatic technique for software verification through which all reachable states are generated from an initial state to finding errors and desirable patterns. In the model checking approach, the behavior and structure of system should be modeled. Graph transformation system is a graphical formal modeling language to specify and model the system. However, modeling of large s...
متن کامل