What is involved in Cheminformatics
Find out what the related areas are that Cheminformatics connects with, associates with, correlates with or affects, and which require thought, deliberation, analysis, review and discussion. This unique checklist stands out in a sense that it is not per-se designed to give answers, but to engage the reader and lay out a Cheminformatics thinking-frame.
How far is your company on its Cheminformatics journey?
Take this short survey to gauge your organization’s progress toward Cheminformatics leadership. Learn your strongest and weakest areas, and what you can do now to create a strategy that delivers results.
To address the criteria in this checklist for your organization, extensive selected resources are provided for sources of further research and information.
Start the Checklist
Below you will find a quick checklist designed to help you think about which Cheminformatics related domains to cover and 123 essential critical questions to check off in that domain.
The following domains are covered:
Cheminformatics, CSA Trust, Chemical database, Chemical file format, Chemical graph theory, Chemical space, Cheminformatics toolkits, Combinatorial chemistry, Computational chemistry, Computer science, Current Opinion in Drug Discovery & Development, Data analysis, Data mining, Database mining, Digital libraries, Drug discovery, Expert system, Graph mining, High-throughput screening, Information extraction, Information retrieval, Information science, Integrated Authority File, International Standard Book Number, Journal of Chemical Information and Modeling, Journal of Cheminformatics, Machine learning, Markov chain, Matched molecular pair analysis, Mathematical chemistry, Molecular Conceptor, Molecular design software, Molecular graphics, Molecular modelling, Molecule mining, Natural product, Paper industry, Pharmaceutical company, Pharmaceutical industry, Pulp industry, Quantitative structure-activity relationship, Scientific visualization, Sequence mining, Simplified molecular input line entry specification, Structured data, Structured data mining, Tree mining, Unstructured data, Virtual screening, WorldWide Molecular Matrix:
Cheminformatics Critical Criteria:
Understand Cheminformatics adoptions and overcome Cheminformatics skills and management ineffectiveness.
– Is the Cheminformatics organization completing tasks effectively and efficiently?
– What sources do you use to gather information for a Cheminformatics study?
– Will Cheminformatics deliverables need to be tested and, if so, by whom?
CSA Trust Critical Criteria:
Prioritize CSA Trust strategies and suggest using storytelling to create more compelling CSA Trust projects.
– Does Cheminformatics analysis show the relationships among important Cheminformatics factors?
– How do mission and objectives affect the Cheminformatics processes of our organization?
– Is Supporting Cheminformatics documentation required?
Chemical database Critical Criteria:
Apply Chemical database adoptions and assess and formulate effective operational and Chemical database strategies.
– What will be the consequences to the business (financial, reputation etc) if Cheminformatics does not go ahead or fails to deliver the objectives?
– Have all basic functions of Cheminformatics been defined?
– Are there Cheminformatics problems defined?
Chemical file format Critical Criteria:
Explore Chemical file format visions and define what do we need to start doing with Chemical file format.
– What are your current levels and trends in key measures or indicators of Cheminformatics product and process performance that are important to and directly serve your customers? how do these results compare with the performance of your competitors and other organizations with similar offerings?
– What are all of our Cheminformatics domains and what do they do?
Chemical graph theory Critical Criteria:
See the value of Chemical graph theory goals and interpret which customers can’t participate in Chemical graph theory because they lack skills.
– What role does communication play in the success or failure of a Cheminformatics project?
– What business benefits will Cheminformatics goals deliver if achieved?
– What are the Essentials of Internal Cheminformatics Management?
Chemical space Critical Criteria:
Demonstrate Chemical space tactics and test out new things.
– What other jobs or tasks affect the performance of the steps in the Cheminformatics process?
– Is Cheminformatics dependent on the successful delivery of a current project?
– How will you know that the Cheminformatics project has been successful?
Cheminformatics toolkits Critical Criteria:
Derive from Cheminformatics toolkits decisions and plan concise Cheminformatics toolkits education.
– Think about the people you identified for your Cheminformatics project and the project responsibilities you would assign to them. what kind of training do you think they would need to perform these responsibilities effectively?
– What are our best practices for minimizing Cheminformatics project risk, while demonstrating incremental value and quick wins throughout the Cheminformatics project lifecycle?
– Does the Cheminformatics task fit the clients priorities?
Combinatorial chemistry Critical Criteria:
Grade Combinatorial chemistry goals and oversee implementation of Combinatorial chemistry.
– How do we Identify specific Cheminformatics investment and emerging trends?
Computational chemistry Critical Criteria:
Read up on Computational chemistry governance and improve Computational chemistry service perception.
– Have the types of risks that may impact Cheminformatics been identified and analyzed?
– How do we Improve Cheminformatics service perception, and satisfaction?
– How much does Cheminformatics help?
Computer science Critical Criteria:
Chat re Computer science outcomes and clarify ways to gain access to competitive Computer science services.
– Think about the functions involved in your Cheminformatics project. what processes flow from these functions?
– Do the Cheminformatics decisions we make today help people and the planet tomorrow?
– What are your most important goals for the strategic Cheminformatics objectives?
Current Opinion in Drug Discovery & Development Critical Criteria:
Think carefully about Current Opinion in Drug Discovery & Development failures and look at the big picture.
– How do you determine the key elements that affect Cheminformatics workforce satisfaction? how are these elements determined for different workforce groups and segments?
– Where do ideas that reach policy makers and planners as proposals for Cheminformatics strengthening and reform actually originate?
Data analysis Critical Criteria:
Think carefully about Data analysis strategies and intervene in Data analysis processes and leadership.
– Who is responsible for ensuring appropriate resources (time, people and money) are allocated to Cheminformatics?
– What prevents me from making the changes I know will make me a more effective Cheminformatics leader?
– What is the difference between Data Analytics Data Analysis Data Mining and Data Science?
– What are the business goals Cheminformatics is aiming to achieve?
– What are some real time data analysis frameworks?
Data mining Critical Criteria:
Audit Data mining goals and gather practices for scaling Data mining.
– Do you see the need to clarify copyright aspects of the data-driven innovation (e.g. with respect to technologies such as text and data mining)?
– What types of transactional activities and data mining are being used and where do we see the greatest potential benefits?
– What is the difference between business intelligence business analytics and data mining?
– Is business intelligence set to play a key role in the future of Human Resources?
– How does the organization define, manage, and improve its Cheminformatics processes?
– Which individuals, teams or departments will be involved in Cheminformatics?
– What are the Key enablers to make this Cheminformatics move?
– What programs do we have to teach data mining?
Database mining Critical Criteria:
Understand Database mining issues and clarify ways to gain access to competitive Database mining services.
– Is there a Cheminformatics Communication plan covering who needs to get what information when?
Digital libraries Critical Criteria:
Air ideas re Digital libraries adoptions and handle a jump-start course to Digital libraries.
– In the case of a Cheminformatics project, the criteria for the audit derive from implementation objectives. an audit of a Cheminformatics project involves assessing whether the recommendations outlined for implementation have been met. in other words, can we track that any Cheminformatics project is implemented as planned, and is it working?
– What are your key performance measures or indicators and in-process measures for the control and improvement of your Cheminformatics processes?
– What are internal and external Cheminformatics relations?
Drug discovery Critical Criteria:
Discuss Drug discovery results and find the essential reading for Drug discovery researchers.
– How do senior leaders actions reflect a commitment to the organizations Cheminformatics values?
– Why is Cheminformatics important for you now?
Expert system Critical Criteria:
Consolidate Expert system planning and observe effective Expert system.
– Why are Cheminformatics skills important?
Graph mining Critical Criteria:
Merge Graph mining engagements and look at the big picture.
– Do we aggressively reward and promote the people who have the biggest impact on creating excellent Cheminformatics services/products?
– Is maximizing Cheminformatics protection the same as minimizing Cheminformatics loss?
– How can the value of Cheminformatics be defined?
High-throughput screening Critical Criteria:
Model after High-throughput screening engagements and point out improvements in High-throughput screening.
– What are the disruptive Cheminformatics technologies that enable our organization to radically change our business processes?
– How do we measure improved Cheminformatics service perception, and satisfaction?
Information extraction Critical Criteria:
Sort Information extraction issues and interpret which customers can’t participate in Information extraction because they lack skills.
– What are the key elements of your Cheminformatics performance improvement system, including your evaluation, organizational learning, and innovation processes?
Information retrieval Critical Criteria:
Map Information retrieval projects and look for lots of ideas.
Information science Critical Criteria:
Confer re Information science projects and gather practices for scaling Information science.
– Do we cover the five essential competencies-Communication, Collaboration,Innovation, Adaptability, and Leadership that improve an organizations ability to leverage the new Cheminformatics in a volatile global economy?
– What management system can we use to leverage the Cheminformatics experience, ideas, and concerns of the people closest to the work to be done?
Integrated Authority File Critical Criteria:
Trace Integrated Authority File decisions and get answers.
– Who needs to know about Cheminformatics ?
– What about Cheminformatics Analysis of results?
International Standard Book Number Critical Criteria:
Grasp International Standard Book Number goals and gather practices for scaling International Standard Book Number.
– Does Cheminformatics include applications and information with regulatory compliance significance (or other contractual conditions that must be formally complied with) in a new or unique manner for which no approved security requirements, templates or design models exist?
– Who will be responsible for making the decisions to include or exclude requested changes once Cheminformatics is underway?
Journal of Chemical Information and Modeling Critical Criteria:
Review Journal of Chemical Information and Modeling risks and ask questions.
– How do we manage Cheminformatics Knowledge Management (KM)?
– What are the long-term Cheminformatics goals?
Journal of Cheminformatics Critical Criteria:
Scan Journal of Cheminformatics adoptions and report on setting up Journal of Cheminformatics without losing ground.
– Do those selected for the Cheminformatics team have a good general understanding of what Cheminformatics is all about?
– What is the total cost related to deploying Cheminformatics, including any consulting or professional services?
– What is our formula for success in Cheminformatics ?
Machine learning Critical Criteria:
Grasp Machine learning issues and look for lots of ideas.
– What are the long-term implications of other disruptive technologies (e.g., machine learning, robotics, data analytics) converging with blockchain development?
– In a project to restructure Cheminformatics outcomes, which stakeholders would you involve?
– How important is Cheminformatics to the user organizations mission?
Markov chain Critical Criteria:
Design Markov chain management and inform on and uncover unspoken needs and breakthrough Markov chain results.
– How can we incorporate support to ensure safe and effective use of Cheminformatics into the services that we provide?
– How do we make it meaningful in connecting Cheminformatics with what users do day-to-day?
– How would one define Cheminformatics leadership?
Matched molecular pair analysis Critical Criteria:
Reason over Matched molecular pair analysis issues and report on developing an effective Matched molecular pair analysis strategy.
– What new services of functionality will be implemented next with Cheminformatics ?
– What are specific Cheminformatics Rules to follow?
Mathematical chemistry Critical Criteria:
X-ray Mathematical chemistry decisions and clarify ways to gain access to competitive Mathematical chemistry services.
– How do we go about Comparing Cheminformatics approaches/solutions?
Molecular Conceptor Critical Criteria:
Think about Molecular Conceptor leadership and define what our big hairy audacious Molecular Conceptor goal is.
– What are the barriers to increased Cheminformatics production?
– How do we go about Securing Cheminformatics?
Molecular design software Critical Criteria:
Ventilate your thoughts about Molecular design software issues and check on ways to get started with Molecular design software.
– Can we do Cheminformatics without complex (expensive) analysis?
– What are current Cheminformatics Paradigms?
Molecular graphics Critical Criteria:
Win new insights about Molecular graphics strategies and define Molecular graphics competency-based leadership.
– Can Management personnel recognize the monetary benefit of Cheminformatics?
– What is our Cheminformatics Strategy?
Molecular modelling Critical Criteria:
Dissect Molecular modelling outcomes and look in other fields.
– Marketing budgets are tighter, consumers are more skeptical, and social media has changed forever the way we talk about Cheminformatics. How do we gain traction?
– What vendors make products that address the Cheminformatics needs?
Molecule mining Critical Criteria:
Add value to Molecule mining issues and oversee Molecule mining management by competencies.
– Who is the main stakeholder, with ultimate responsibility for driving Cheminformatics forward?
– How to deal with Cheminformatics Changes?
– Is the scope of Cheminformatics defined?
Natural product Critical Criteria:
Check Natural product quality and define what our big hairy audacious Natural product goal is.
– How do your measurements capture actionable Cheminformatics information for use in exceeding your customers expectations and securing your customers engagement?
– How do we Lead with Cheminformatics in Mind?
Paper industry Critical Criteria:
Brainstorm over Paper industry quality and define what our big hairy audacious Paper industry goal is.
Pharmaceutical company Critical Criteria:
Boost Pharmaceutical company results and adjust implementation of Pharmaceutical company.
– Are there any disadvantages to implementing Cheminformatics? There might be some that are less obvious?
– Are there recognized Cheminformatics problems?
Pharmaceutical industry Critical Criteria:
Illustrate Pharmaceutical industry quality and achieve a single Pharmaceutical industry view and bringing data together.
– The pharmaceutical industry is also taking advantage of digital progress. It is using IoT for supply chain security in packaging and tracking of drugs. There are new companies using computer chips in pills for tracking adherence to drug regimens and associated biometrics. Using this as an example, how will we use and protect this sensitive data?
– Record-keeping requirements flow from the records needed as inputs, outputs, controls and for transformation of a Cheminformatics process. ask yourself: are the records needed as inputs to the Cheminformatics process available?
– Are accountability and ownership for Cheminformatics clearly defined?
– How can skill-level changes improve Cheminformatics?
Pulp industry Critical Criteria:
Revitalize Pulp industry engagements and frame using storytelling to create more compelling Pulp industry projects.
Quantitative structure-activity relationship Critical Criteria:
Win new insights about Quantitative structure-activity relationship tasks and proactively manage Quantitative structure-activity relationship risks.
– Does Cheminformatics create potential expectations in other areas that need to be recognized and considered?
– Meeting the challenge: are missed Cheminformatics opportunities costing us money?
Scientific visualization Critical Criteria:
Accumulate Scientific visualization planning and do something to it.
– Does Cheminformatics systematically track and analyze outcomes for accountability and quality improvement?
– Do several people in different organizational units assist with the Cheminformatics process?
– What are our Cheminformatics Processes?
Sequence mining Critical Criteria:
Debate over Sequence mining tasks and raise human resource and employment practices for Sequence mining.
– What are your results for key measures or indicators of the accomplishment of your Cheminformatics strategy and action plans, including building and strengthening core competencies?
– Do we monitor the Cheminformatics decisions made and fine tune them as they evolve?
Simplified molecular input line entry specification Critical Criteria:
Steer Simplified molecular input line entry specification governance and assess and formulate effective operational and Simplified molecular input line entry specification strategies.
– Do Cheminformatics rules make a reasonable demand on a users capabilities?
Structured data Critical Criteria:
Discourse Structured data results and budget the knowledge transfer for any interested in Structured data.
– What tools do you consider particularly important to handle unstructured data expressed in (a) natural language(s)?
– Does your organization have the right tools to handle unstructured data expressed in (a) natural language(s)?
– Should you use a hierarchy or would a more structured database-model work best?
– How to Secure Cheminformatics?
Structured data mining Critical Criteria:
Group Structured data mining governance and differentiate in coordinating Structured data mining.
– Is there any existing Cheminformatics governance structure?
Tree mining Critical Criteria:
Survey Tree mining planning and gather practices for scaling Tree mining.
– Will new equipment/products be required to facilitate Cheminformatics delivery for example is new software needed?
Unstructured data Critical Criteria:
Accelerate Unstructured data outcomes and customize techniques for implementing Unstructured data controls.
Virtual screening Critical Criteria:
Demonstrate Virtual screening adoptions and look at it backwards.
– Who will be responsible for documenting the Cheminformatics requirements in detail?
WorldWide Molecular Matrix Critical Criteria:
Canvass WorldWide Molecular Matrix issues and test out new things.
– How will we insure seamless interoperability of Cheminformatics moving forward?
This quick readiness checklist is a selected resource to help you move forward. Learn more about how to achieve comprehensive insights with the Cheminformatics Self Assessment:
Author: Gerard Blokdijk
CEO at The Art of Service | theartofservice.com
Gerard is the CEO at The Art of Service. He has been providing information technology insights, talks, tools and products to organizations in a wide range of industries for over 25 years. Gerard is a widely recognized and respected information expert. Gerard founded The Art of Service consulting business in 2000. Gerard has authored numerous published books to date.
To address the criteria in this checklist, these selected resources are provided for sources of further research and information:
Cheminformatics External links:
Cheminformatics | definition of Cheminformatics by …
Cheminformatics and Molecular Modeling Software
Journal of Cheminformatics – Official Site
CSA Trust External links:
CSA Trust, Banglore
CSA Trust, Banglore
Chemical database External links:
OSHA Occupational Chemical Database | Occupational …
FUDS Chemical Database Online
Chemical file format External links:
OPENBABEL – Chemical file format converter
Chemical File Format – Structure Data Format (SDF)
Chemical graph theory External links:
Chemical graph theory – YouTube
Chemical Graph Theory – Mathematical Association of …
Chemical space External links:
Virtual Chemical Space – ChemDB Web Interface Index
Combinatorial chemistry External links:
Combinatorial chemistry (Book, 1996) [WorldCat.org]
combinatorial chemistry – Wiktionary
Computational chemistry External links:
Journal of Computational Chemistry – Official Site
Computational chemistry (Book, 1995) [WorldCat.org]
Computer science External links:
Wendt Commons Library | Engineering and Computer Science
TEALS – Computer Science in Every High School
College of Engineering and Computer Science | Wright …
Current Opinion in Drug Discovery & Development External links:
Current opinion in drug discovery & development – Medscape
Current Opinion in Drug Discovery & Development – …
Data analysis External links:
OSEDA – Office of Social and Economic Data Analysis
Data Analysis in Excel – EASY Excel Tutorial
Regional Data Warehouse/Data Analysis Site
Data mining External links:
[PDF]Data Mining Report – Federation of American Scientists
Digital libraries External links:
Digital Libraries: Functionality, Usability, and Accessibility
Home | Joint Conference on Digital Libraries 2018
Great Lakes Digital Libraries – OverDrive
Drug discovery External links:
Collaborative Drug Discovery – Official Site
Cancer-Drug Discovery and Cardiovascular Surveillance …
Alzheimer’s Drug Discovery Foundation – Official Site
Expert system External links:
What is expert system? – Definition from WhatIs.com
Accu-Chek Aviva Expert System | Accu-Chek
High-throughput screening External links:
HTS — High-Throughput Screening Facility
HTS — High-Throughput Screening Facility
High-Throughput Screening: Simmons Cancer Center …
Information extraction External links:
Information extraction (eBook, 2007) [WorldCat.org]
Information extraction (IE) is the task of automatically extracting structured information from unstructured and/or semi-structured machine-readable documents. In most of the cases this activity concerns processing human language texts by means of natural language processing (NLP).
[PDF]Title: Information Extraction from Muon …
Information retrieval External links:
Introduction to Information Retrieval
Information Retrieval Journal – Springer
PPIRS – Past Performance Information Retrieval System
Information science External links:
Computer & Information Science & Engineering …
Research Information Science & Computing
Integrated Authority File External links:
MEDLARS indexing integrated authority file : chemical section
MEDLARS indexing: integrated authority file
MEDLARS indexing integrated authority file: chemical section
International Standard Book Number External links:
[PDF]International Standard Book Number: 0-942920-53-8
International Standard Book Number – Quora
What is an ISBN (International Standard Book Number)?
Journal of Chemical Information and Modeling External links:
Journal of Chemical Information and Modeling – Official Site
Journal of Chemical Information and Modeling – Journals …
Journal of Chemical Information and Modeling: Volume …
Journal of Cheminformatics External links:
Journal of Cheminformatics – Springer
Journal of Cheminformatics – Official Site
Machine learning External links:
Comcast Labs – PHLAI: Machine Learning Conference
Microsoft Azure Machine Learning Studio
Markov chain External links:
Markov chain – Encyclopedia of Mathematics
Markov chain, generalized – Encyclopedia of Mathematics
Matched molecular pair analysis External links:
[PDF]Using Matched Molecular Pair Analysis – MDPI
Performing Matched Molecular Pair analysis – YouTube
Mathematical chemistry External links:
Mathematical Chemistry Jobs – Apply Now | CareerBuilder
Laboratory of Mathematical Chemistry – Home | Facebook
Molecular Conceptor External links:
[PDF]Molecular Conceptor 2 – Drug Design
Molecular design software External links:
Lead Molecular Design Software | Lead Molecular Design
Molecular Design software – Software for Molecular Modeling
Molecular Design Software, Molecular Modeling …
Molecular graphics External links:
[PDF]Desktop Molecular Graphics Background Essentials
Description: Journal of molecular graphics and modelling
Download PyMOL Molecular Graphics System for free. PyMOL is an OpenGL based molecular visualization system. PyMOL is a Python-enhanced molecular graphics tool. …
Molecular modelling External links:
Ascalaph Molecular Modelling
[PDF]Molecular Modelling – Principle
Molecule mining External links:
Molecule mining – Revolvy
Natural product External links:
Shop Natural Products
Colorado Natural Products | Naturally Boulder
E’TAE Natural Products
Paper industry External links:
The Paper industry. (Journal, magazine, 1919) …
Pharmaceutical company External links:
Pharmaceutical company – ScienceDaily
What is a pharmaceutical company?
A pharmaceutical company, or drug company, is a commercial business licensed to research, develop, market and/or distribute drugs, most commonly in the context of healthcare.
Pharmaceutical industry External links:
Pharmaceutical Industry by Microsoft
Pulp industry External links:
PAPER AND PULP INDUSTRY – DOT Dictionary of …
Wood Floating and Pulp Industry (1908) – IMDb
Scientific visualization External links:
Scientific visualization (VHS tape, 1989) [WorldCat.org]
Multimedia: Scientific Visualization, Seeing the …
Scientific Visualization – NC State University
Structured data External links:
Chapter 11 Structured Data Flashcards | Quizlet
Introduction to Structured Data | Search | Google Developers
What is semi-structured data? – Definition from WhatIs.com
Tree mining External links:
236: Cedar Tree Mining and Milling Company Stock *Terr
Unstructured data External links:
Gigaom | Sector Roadmap: Unstructured Data …
Virtual screening External links:
[PDF]’Virtual Screening’ – New Title – Laboratory Journal