MoleculeSearch.ai Frequently Asked Questions
1) What is SMILES, and why is it used in moleculesearch.ai?
SMILES stands for Simplified Molecular Input Line Entry System, which is a notation system for representing molecular structures. SMILES strings use ASCII characters to represent atoms, bonds, and functional groups, which makes it easy to read and input into computer programs. MoleculeSearch.ai uses SMILES strings to identify molecules in its database that are similar to the input molecule.
2) How does moleculesearch.ai determine the similarity between the input SMILES and the molecules in the database?
MoleculeSearch.ai uses a similarity metric such as Tanimoto or Cosine similarity to calculate the similarity between the input SMILES and the molecules in the database. These metrics compare the molecular fingerprints of the input molecule and the molecules in the database to determine how similar they are.
3) How many molecules and patents are currently available in the database?
MoleculeSearch.ai sources its database from publicly available chemical databases such as SureChEMBL and PatentViews. These databases contain millions of chemical compounds and associated information, including patents.
4) How frequently is the database updated with new molecules and patents?
The frequency of database updates would depend on the sources used to populate the database. Many chemical databases are updated regularly with new compounds and associated information. Our free tool that you can use on moleculesearch.ai uses a sample of the databases.
5) Can moleculesearch.ai identify molecules that have not been patented yet?
MoleculeSearch.ai is a tool to search molecule and patent databases by using a molecule as an input search query. The patentability of a molecule is beyond the scope of this tool and no claims are made on such aspects by moleculesearch.ai.
6) How accurate is the search algorithm in identifying similar molecules?
The accuracy of the search algorithm would depend on the similarity metric used and the quality of the molecular fingerprints generated for each molecule. However, RDKit, which is a widely used open-source cheminformatics software, is known for its accuracy in molecular fingerprinting and similarity searching.
7) What are some potential applications of moleculesearch.ai in industry and research?
MoleculeSearch.ai could be useful in drug discovery and development, where identifying similar molecules to a known drug could lead to the discovery of new drug candidates. It could also be used in chemical synthesis and materials science research to identify molecules with similar properties to known compounds.
8) Can I download the search results for further analysis?
Downloading results is a feature we offer to enterprise customers. Do reach out to us if you would like to learn more.
9) Is there a limit to the number of SMILES strings that I can input for searching?
At a time you can input a single SMILES string in the search bar. If you are looking to run a bulk search, then reach out to us. Our bulk search option is available to enterprise customers since it involves running the search against a larger database of chemical compounds and patent data.
10) Is there a subscription fee for accessing moleculesearch.ai, or is it free to use?
Our web-based tool, moleculesearch.ai is a proof-of-concept to showcase molecule-based patent search and is free to use. We charge a fee to run bulk searches for clients and also deploy the entire search system and database into the private cloud belonging to clients so they can run unlimited searches. Our enterprise offering also has more search filters based on molecule properties and patent keywords.
11) Is moleculesearch.ai available for private deployment for internal use by our team?
MoleculeSearch.ai is built on top of RDKit and PostgreSQL database which are both open-source technologies. We specialize in deploying moleculesearch.ai and similar tools into private environments.
12) How can we customize the search algorithm to meet the specific needs of our patentability assessment process?
Customizing the search algorithm to meet the specific needs of a patentability assessment process requires expertise in cheminformatics. moleculesearch.ai is based on RDKit, an open-source cheminformatics library. We work with domain experts to utilize additional features in RDKit to modify and customize the algorithms used by moleculesearch.ai and these customizations are done only for enterprise clients.
13) Can we integrate moleculesearch.ai with our existing internal database or knowledge management system?
It's possible to integrate moleculesearch.ai with an existing internal database or knowledge management system, depending on the specific technical requirements of the integration. Please reach out to us to initiate a discussion on specific requirements that you may have.
14) What are the technical requirements for deploying moleculesearch.ai in a private environment?
The technical requirements for deploying moleculesearch.ai in a private environment would depend on the specific deployment scenario. However, moleculesearch.ai can be easily deployed in a cloud-based environment using platforms such as Amazon Web Services, Google Cloud Platform, or Microsoft Azure.
15) Is there a limit to the number of searches that our team can run using the private deployment of moleculesearch.ai?
As the private deployment of moleculesearch.ai would be customized to meet the specific needs of the organization, there would be no limit on the number of searches that the team could run.
16) Can we receive support and technical assistance for deploying and maintaining the private instance of moleculesearch.ai?
Support and technical assistance for deploying and maintaining a private instance of moleculesearch.ai would depend on the specific deployment scenario. We do not provide domain expertise.
Our expertise is specific to the technical deployment of moleculesearch.ai and customizations using RDKit open-source library.
17) How can we ensure the security of our data and protect our intellectual property when using moleculesearch.ai?
Ensuring the security of data and protecting intellectual property would depend on the specific deployment scenario and the security measures put in place.
The web-based tool integrates with Google Analytics for basic reporting on usage metrics. We do not store the SMILES search string or any click data.
The private deployments are made in your environment and once the deployment is made, we do not have any access to the tool. The tool itself runs with all the underlying molecule and patent data included and does not access any external server for this data. Once the tool is deployed privately for a client, we have no access and no information about the usage of the tool.
18) Can we request new features or functionality to be added to moleculesearch.ai to better meet our needs?
Yes. We work with our clients to modify the tool to better suit their needs. This is done only for our enterprise clients.
19) Is there a cost associated with deploying moleculesearch.ai for private use, and if so, what is the pricing structure?
As moleculesearch.ai is a tool that can be used for a variety of purposes, our cost structure varies from client to client. Some clients may not wish to manage a private deployment and would like us to manage it for them. This is typically true for SMBs in the patent search, IP analysis, CROs, and ed-tech companies to name a few.
In such cases, we charge for hosting and the number of seats offered. Each seat or license is charged and there are discounts for the purchase of a large number of licenses.
For larger organizations such as Pharma companies, R&D teams, and Legal firms, we do not manage the hosting of the private installation. Once the tool is hosted in their environment, they are free to use it company-wide, and is reflected in our cost structure.
20) Can we receive training or documentation to help our team effectively use moleculesearch.ai for our patentability assessment process?
Yes. We provide training to our enterprise clients on the use of the tool and extensive documentation is made available to them on every aspect of the tool. We also pride ourselves in building knowledge banks that our enterprise clients can access and improve the overall understanding of the process.
Training and documentation along with access to our enterprise-only knowledge bank is priced together in a single cost structure for our enterprise and SMB clients.