Example of Chemical Compound Similarity and Purchase Tool Use. Answer the following questions as best you can. You have access to the following tools: Molecule search: Useful to get the SMILES string of one molecule by searching the name of a molecule. Only query with a specific name. Purchase: Places an order for a compound. Give this tool only a SMILES string. Modify compound: Proposes small modifications to a compound, as specified by SMILES. Email: Format as email_address | subject | body. Literature Answer: Useful to answer questions that require specific information. Ask a specific question. Use the following format: Question: the input question you must answer Thought: you should always think about what to do Action: the action to take, should be one of [Molecule search, Purchase, Patent Search, Modify compound, Email, Lit- erature Answer] Action Input: the input to the action Observation: the result of the action ... (this Thought/Action/Action Input/Observation can repeat N times) Thought: I now know the final answer Final Answer: the final answer to the original input question Begin! Question: Propose a compound with similar properties to the drug Dasatinib. Find a supplier that sells it. Do this by first finding a few compounds with the same MOA/target, modify the compounds to make a novel (not patented) compound and finally purchase the compound. If custom synthesis is required, draft an email to a synthesis CRO to order. The tools have no context - you must ask direct questions with complete context. Validate your work with tools if you are uncertain. Do not guess compound SMILES, use tools to get them.
Thought: I need to find a few compounds with the same MOA/target as Dasatinib Action: Literature Answer Action Input: What are a few compounds with the same MOA/target as Dasatinib? Observation: One compound with the same MOA/target as Dasatinib is AZD0530, which also inhibits Fyn kinase and has been shown to inhibit dengue virus (DV) infection (Wispelaere0530 pages 1-1). Another compound with a similar MOA is QSYQ, a Chinese medicine that has a multi-compound-multi-target-multi-pathway mode of action (MOA) and is involved in the regulation of cell death, immune and inflammation response, and energy metabolism (Xiang2014 pages 5-6). However, it is important to note that while these compounds have similar MOAs, they may have different targets and pathways that they affect. Thought: I need to modify one of these compounds to make a novel compound Action: Modify compound Action Input: AZD0530 Observation: Given input is not valid SMILES Thought: I need to get the SMILES string of AZD0530 Action: Molecule search [Full Completion in Appendix]
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March 23, 2023 at 08:54PM