An integrated suite of modeling tools that empower scientists in structure- and property-based drug design
| Autor: | Jeff Blaney, Man-Ling Lee, Alberto Gobbi, Ignacio Aliagas, Vickie Tsui, Philippe Bergeron, Erin K. Bradley, Daniel F. Ortwine, Michael F. T. Koehler, Jianwen A. Feng, Johnny Wu |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
TYK2 Kinase
Computer science business.industry Drug discovery Molecular Conformation Quantitative Structure-Activity Relationship Nanotechnology computer.software_genre Small molecule Molecular Docking Simulation Computer Science Applications Business process discovery Human–computer interaction Docking (molecular) Drug Design Drug Discovery Computer-Aided Design Computer Aided Design System integration Physical and Theoretical Chemistry Pharmacophore business computer Software |
| Zdroj: | Journal of Computer-Aided Molecular Design. 29:511-523 |
| ISSN: | 1573-4951 0920-654X |
| DOI: | 10.1007/s10822-015-9845-4 |
| Popis: | Structure- and property-based drug design is an integral part of modern drug discovery, enabling the design of compounds aimed at improving potency and selectivity. However, building molecules using desktop modeling tools can easily lead to poor designs that appear to form many favorable interactions with the protein's active site. Although a proposed molecule looks good on screen and appears to fit into the protein site X-ray crystal structure or pharmacophore model, doing so might require a high-energy small molecule conformation, which would likely be inactive. To help scientists make better design decisions, we have built integrated, easy-to-use, interactive software tools to perform docking experiments, de novo design, shape and pharmacophore based database searches, small molecule conformational analysis and molecular property calculations. Using a combination of these tools helps scientists in assessing the likelihood that a designed molecule will be active and have desirable drug metabolism and pharmacokinetic properties. Small molecule discovery success requires project teams to rapidly design and synthesize potent molecules with good ADME properties. Empowering scientists to evaluate ideas quickly and make better design decisions with easy-to-access and easy-to-understand software on their desktop is now a key part of our discovery process. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|