Top 118 Cheminformatics Questions to Grow

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 118 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, 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:

Powwow over Cheminformatics visions and oversee Cheminformatics management by competencies.

– Who will provide the final approval of Cheminformatics deliverables?

– Who needs to know about Cheminformatics ?

– How to deal with Cheminformatics Changes?

CSA Trust Critical Criteria:

Experiment with CSA Trust quality and get answers.

– How do we Identify specific Cheminformatics investment and emerging trends?

– What are the barriers to increased Cheminformatics production?

– How is the value delivered by Cheminformatics being measured?

Chemical database Critical Criteria:

Chat re Chemical database tasks and assess what counts with Chemical database that we are not counting.

– Which individuals, teams or departments will be involved in Cheminformatics?

– Are there Cheminformatics Models?

Chemical file format Critical Criteria:

Be responsible for Chemical file format risks and do something to it.

– 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?

– Where do ideas that reach policy makers and planners as proposals for Cheminformatics strengthening and reform actually originate?

– Are assumptions made in Cheminformatics stated explicitly?

Chemical graph theory Critical Criteria:

Exchange ideas about Chemical graph theory projects and suggest using storytelling to create more compelling Chemical graph theory projects.

– A compounding model resolution with available relevant data can often provide insight towards a solution methodology; which Cheminformatics models, tools and techniques are necessary?

– How can you negotiate Cheminformatics successfully with a stubborn boss, an irate client, or a deceitful coworker?

– Are accountability and ownership for Cheminformatics clearly defined?

Chemical space Critical Criteria:

Unify Chemical space outcomes and gather practices for scaling Chemical space.

– What are the success criteria that will indicate that Cheminformatics objectives have been met and the benefits delivered?

– What are all of our Cheminformatics domains and what do they do?

– Do we have past Cheminformatics Successes?

Cheminformatics toolkits Critical Criteria:

Investigate Cheminformatics toolkits projects and look in other fields.

– 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?

– Is Cheminformatics dependent on the successful delivery of a current project?

– Have the types of risks that may impact Cheminformatics been identified and analyzed?

Combinatorial chemistry Critical Criteria:

Audit Combinatorial chemistry goals and reduce Combinatorial chemistry costs.

– Which customers cant participate in our Cheminformatics domain because they lack skills, wealth, or convenient access to existing solutions?

– Does Cheminformatics analysis isolate the fundamental causes of problems?

Computational chemistry Critical Criteria:

Consult on Computational chemistry adoptions and forecast involvement of future Computational chemistry projects in development.

– At what point will vulnerability assessments be performed once Cheminformatics is put into production (e.g., ongoing Risk Management after implementation)?

– What are the short and long-term Cheminformatics goals?

– What about Cheminformatics Analysis of results?

Computer science Critical Criteria:

Inquire about Computer science visions and document what potential Computer science megatrends could make our business model obsolete.

– How will you know that the Cheminformatics project has been successful?

– What are the usability implications of Cheminformatics actions?

Current Opinion in Drug Discovery & Development Critical Criteria:

Apply Current Opinion in Drug Discovery & Development goals and achieve a single Current Opinion in Drug Discovery & Development view and bringing data together.

– What are your key performance measures or indicators and in-process measures for the control and improvement of your Cheminformatics processes?

– What are the Key enablers to make this Cheminformatics move?

Data analysis Critical Criteria:

Infer Data analysis goals and catalog Data analysis activities.

– what is the best design framework for Cheminformatics organization now that, in a post industrial-age if the top-down, command and control model is no longer relevant?

– Will Cheminformatics have an impact on current business continuity, disaster recovery processes and/or infrastructure?

– What is the difference between Data Analytics Data Analysis Data Mining and Data Science?

– What are some real time data analysis frameworks?

Data mining Critical Criteria:

Incorporate Data mining goals and interpret which customers can’t participate in Data mining because they lack skills.

– 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?

– Risk factors: what are the characteristics of Cheminformatics that make it risky?

– Is business intelligence set to play a key role in the future of Human Resources?

– What programs do we have to teach data mining?

– What are the long-term Cheminformatics goals?

– How do we keep improving Cheminformatics?

Database mining Critical Criteria:

Scrutinze Database mining tactics and perfect Database mining conflict management.

– Do those selected for the Cheminformatics team have a good general understanding of what Cheminformatics is all about?

– What are the record-keeping requirements of Cheminformatics activities?

– Does our organization need more Cheminformatics education?

Digital libraries Critical Criteria:

Track Digital libraries governance and be persistent.

– Do the Cheminformatics decisions we make today help people and the planet tomorrow?

Drug discovery Critical Criteria:

Have a session on Drug discovery governance and define what do we need to start doing with Drug discovery.

– Can Management personnel recognize the monetary benefit of Cheminformatics?

– How do we Lead with Cheminformatics in Mind?

Expert system Critical Criteria:

Chart Expert system results and cater for concise Expert system education.

– Is the scope of Cheminformatics defined?

Graph mining Critical Criteria:

Unify Graph mining results and forecast involvement of future Graph mining projects in development.

High-throughput screening Critical Criteria:

Conceptualize High-throughput screening projects and check on ways to get started with High-throughput screening.

– How do your measurements capture actionable Cheminformatics information for use in exceeding your customers expectations and securing your customers engagement?

– Is a Cheminformatics Team Work effort in place?

Information extraction Critical Criteria:

Coach on Information extraction projects and pay attention to the small things.

– What are our best practices for minimizing Cheminformatics project risk, while demonstrating incremental value and quick wins throughout the Cheminformatics project lifecycle?

– What are current Cheminformatics Paradigms?

Information retrieval Critical Criteria:

Merge Information retrieval adoptions and don’t overlook the obvious.

– Think of your Cheminformatics project. what are the main functions?

– How can you measure Cheminformatics in a systematic way?

Information science Critical Criteria:

Communicate about Information science tactics and pioneer acquisition of Information science systems.

– What is the total cost related to deploying Cheminformatics, including any consulting or professional services?

Integrated Authority File Critical Criteria:

Incorporate Integrated Authority File visions and research ways can we become the Integrated Authority File company that would put us out of business.

– How do senior leaders actions reflect a commitment to the organizations Cheminformatics values?

– How will you measure your Cheminformatics effectiveness?

Journal of Chemical Information and Modeling Critical Criteria:

Apply Journal of Chemical Information and Modeling outcomes and observe effective Journal of Chemical Information and Modeling.

– Why is it important to have senior management support for a Cheminformatics project?

– What is the source of the strategies for Cheminformatics strengthening and reform?

Journal of Cheminformatics Critical Criteria:

Trace Journal of Cheminformatics goals and probe the present value of growth of Journal of Cheminformatics.

– 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 vendors make products that address the Cheminformatics needs?

– How can the value of Cheminformatics be defined?

Machine learning Critical Criteria:

Explore Machine learning goals and create a map for yourself.

– What are the long-term implications of other disruptive technologies (e.g., machine learning, robotics, data analytics) converging with blockchain development?

– To what extent does management recognize Cheminformatics as a tool to increase the results?

– How do we manage Cheminformatics Knowledge Management (KM)?

Markov chain Critical Criteria:

Guide Markov chain strategies and achieve a single Markov chain view and bringing data together.

– How can we incorporate support to ensure safe and effective use of Cheminformatics into the services that we provide?

– Who is responsible for ensuring appropriate resources (time, people and money) are allocated to Cheminformatics?

Matched molecular pair analysis Critical Criteria:

Co-operate on Matched molecular pair analysis management and define Matched molecular pair analysis competency-based leadership.

– How do we make it meaningful in connecting Cheminformatics with what users do day-to-day?

– What are our needs in relation to Cheminformatics skills, labor, equipment, and markets?

– Why should we adopt a Cheminformatics framework?

Mathematical chemistry Critical Criteria:

Adapt Mathematical chemistry adoptions and create a map for yourself.

– How will we insure seamless interoperability of Cheminformatics moving forward?

Molecular Conceptor Critical Criteria:

Extrapolate Molecular Conceptor goals and arbitrate Molecular Conceptor techniques that enhance teamwork and productivity.

– How much does Cheminformatics help?

– Is Cheminformatics Required?

Molecular design software Critical Criteria:

Gauge Molecular design software failures and explain and analyze the challenges of Molecular design software.

– How can we improve Cheminformatics?

Molecular graphics Critical Criteria:

Explore Molecular graphics visions and improve Molecular graphics service perception.

– In what ways are Cheminformatics vendors and us interacting to ensure safe and effective use?

– What are your most important goals for the strategic Cheminformatics objectives?

– What are specific Cheminformatics Rules to follow?

Molecular modelling Critical Criteria:

Check Molecular modelling planning and observe effective Molecular modelling.

– How do you determine the key elements that affect Cheminformatics workforce satisfaction? how are these elements determined for different workforce groups and segments?

– What prevents me from making the changes I know will make me a more effective Cheminformatics leader?

Molecule mining Critical Criteria:

Consider Molecule mining risks and find out what it really means.

– What is our formula for success in Cheminformatics ?

Natural product Critical Criteria:

Adapt Natural product projects and gather Natural product models .

– 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?

– In a project to restructure Cheminformatics outcomes, which stakeholders would you involve?

Paper industry Critical Criteria:

Review Paper industry decisions and shift your focus.

– When a Cheminformatics manager recognizes a problem, what options are available?

– What are the Essentials of Internal Cheminformatics Management?

Pharmaceutical company Critical Criteria:

Deliberate Pharmaceutical company issues and assess and formulate effective operational and Pharmaceutical company strategies.

Pharmaceutical industry Critical Criteria:

Map Pharmaceutical industry visions and transcribe Pharmaceutical industry as tomorrows backbone for success.

– 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?

– Does Cheminformatics create potential expectations in other areas that need to be recognized and considered?

– Is the Cheminformatics organization completing tasks effectively and efficiently?

Pulp industry Critical Criteria:

Recall Pulp industry tasks and point out Pulp industry tensions in leadership.

– 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?

– Is maximizing Cheminformatics protection the same as minimizing Cheminformatics loss?

– Meeting the challenge: are missed Cheminformatics opportunities costing us money?

Quantitative structure-activity relationship Critical Criteria:

Consult on Quantitative structure-activity relationship strategies and assess and formulate effective operational and Quantitative structure-activity relationship strategies.

– Will Cheminformatics deliverables need to be tested and, if so, by whom?

Scientific visualization Critical Criteria:

Confer over Scientific visualization outcomes and achieve a single Scientific visualization view and bringing data together.

– Can we do Cheminformatics without complex (expensive) analysis?

Sequence mining Critical Criteria:

Nurse Sequence mining results and document what potential Sequence mining megatrends could make our business model obsolete.

– How important is Cheminformatics to the user organizations mission?

Simplified molecular input line entry specification Critical Criteria:

Consider Simplified molecular input line entry specification outcomes and be persistent.

– Which Cheminformatics goals are the most important?

Structured data Critical Criteria:

Mine Structured data adoptions and look at the big picture.

– 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 do we know that any Cheminformatics analysis is complete and comprehensive?

Structured data mining Critical Criteria:

Debate over Structured data mining visions and perfect Structured data mining conflict management.

– 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?

– How can skill-level changes improve Cheminformatics?

Tree mining Critical Criteria:

Drive Tree mining goals and catalog what business benefits will Tree mining goals deliver if achieved.

– Consider your own Cheminformatics project. what types of organizational problems do you think might be causing or affecting your problem, based on the work done so far?

– How to Secure Cheminformatics?

Unstructured data Critical Criteria:

Infer Unstructured data engagements and get answers.

– What management system can we use to leverage the Cheminformatics experience, ideas, and concerns of the people closest to the work to be done?

– What knowledge, skills and characteristics mark a good Cheminformatics project manager?

Virtual screening Critical Criteria:

Set goals for Virtual screening results and learn.

– Is Supporting Cheminformatics documentation required?

WorldWide Molecular Matrix Critical Criteria:

Analyze WorldWide Molecular Matrix visions and budget the knowledge transfer for any interested in WorldWide Molecular Matrix.

– What may be the consequences for the performance of an organization if all stakeholders are not consulted regarding Cheminformatics?

– Have you identified your Cheminformatics key performance indicators?


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 |

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.

External links:

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—BS | Chemistry | Michigan …

Journal of Cheminformatics – Official Site

CSA Trust External links:

CSA Trust, Banglore

CSA Trust, Banglore

Chemical database External links:

OSHA Occupational Chemical Database | Occupational …

Chemical file format External links:

Chemical File Format – Structure Data Format (SDF)

Chemical graph theory External links:

Chemical Graph Theory | Mathematical Association of …

Chemical space External links:

[PDF]insight introduction Chemical space and biology

[PDF]Discrete Optimization in Chemical Space …

Chemical Space « Exploring the world through the eyes …

Combinatorial chemistry External links:

Combinatorial chemistry (Book, 1996) []

[PDF]Principles of Combinatorial Chemistry – uni …

Combinatorial chemistry (eBook, 1996) []

Computational chemistry External links:

Computational Chemistry

C3 – Computational Chemistry Consortium

Computational chemistry (Book, 1995) []

Computer science External links:

TEALS – Computer Science in Every High School – K–12 Computer Science Framework

Computer Science and Engineering

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:

Data Analysis in Excel – Easy Excel Tutorial

Regional Data Warehouse/Data Analysis Site

Research and Data Analysis | DSHS

Data mining External links:

Data Mining : the Textbook (eBook, 2015) []

UT Data Mining

Job Titles in Data Mining – KDnuggets

Database mining External links:

Database mining targets ‘drug-dealing’ doctors | WISH-TV

Digital libraries External links:

CAS in Digital Libraries |

Digital Libraries to School Libraries –

Digital Libraries – Rockaway Township Free Public Library

Drug discovery External links:

Drug discovery – ScienceDaily

Collaborative Drug Discovery – Official Site

Drug Discovery
http://In medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are discovered and/or designed. In the past most drugs have been discovered either by identifying the active ingredient from traditional remedies or by serendipitous discovery.

Expert system External links:

Expert system | computer science |

CE Expert System –

What is expert system? – Definition from

Graph mining External links:

[PDF]Trend Motif: A Graph Mining Approach for …

High-throughput screening External links:

High-Throughput Screening (HTS) – UIC Research …

High-Throughput Screening: Simmons Cancer Center …

HTS — High-Throughput Screening Facility

Information extraction External links:

Information extraction (eBook, 2007) []

“Information Extraction Using NLP in Clinical …

[PDF]Title: Information Extraction from Muon …

Information retrieval External links:

Past Performance Information Retrieval System …

Introduction to Information Retrieval

SIR: Stored Information Retrieval – Web07

Information science External links:

UHM Library and Information Science Program –

Palmer School of Library & Information Science | LIU

Master of Library and Information Science (MLIS) | …

Integrated Authority File External links:

Integrated authority file: IAF – Digital Collections

Integrated Authority File | Familypedia | FANDOM …

MEDLARS indexing integrated authority file : chemical section

Journal of Chemical Information and Modeling External links:

Journal of chemical information and modeling | …

Journal of Chemical Information and Modeling: Volume …

Journal of Chemical Information and Modeling – …

Journal of Cheminformatics External links:

Journal of Cheminformatics – Springer

Journal of Cheminformatics – Official Site – Journal of Cheminformatics

Machine learning External links:

Microsoft Azure Machine Learning Studio

Learn Machine Learning
http://Ad ·

Future of AI – The AI & Machine Learning Conference …

Markov chain External links:


Markov chain –

Markov chain – Encyclopedia of Mathematics

Matched molecular pair analysis External links:

Performing Matched Molecular Pair analysis – YouTube

[PDF]Using Matched Molecular Pair Analysis – MDPI

Turbocharging Matched Molecular Pair Analysis: …

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 Conceptor. Information and Download of …

Drug Design | Features of the Molecular Conceptor …

Molecular design software External links:

Molecular Design Software, Molecular Modeling …

Lead Molecular Design Software | Lead Molecular Design

Molecular Design software – Software for Molecular Modeling

Molecular graphics External links:

[PDF]Desktop Molecular Graphics Background Essentials

Molecular modelling External links:

Molecular Modelling –

Molecular Modelling Essays –

Molecular modelling (eBook, 2012) []

Molecule mining External links:

Molecule mining – Revolvy mining&item_type=topic

Natural product External links:

Animal Natural Product | Dr. Sarah’s Essentials | …

Colorado Natural Products | Naturally Boulder

Ecology Skincare | 100% Natural Products | Paleo …

Paper industry External links:

The Paper Industry – Kalamazoo Public Library

The Paper industry. (Journal, magazine, 1919) …

7 The Pulp and Paper Industry | Industrial …

Pharmaceutical company External links:

Pharmaceutical company – ScienceDaily

Pharmaceutical industry External links:

Pharmaceutical industry |

Rutgers Pharmaceutical Industry Program

Pulp industry External links:

Paper and Pulp Industry In Brazil – The Brazil Business

[PDF]Dissolving pulp Industry Market Trends


Scientific visualization External links:

Multimedia: Scientific Visualization, Seeing the …

Scientific Visualization – NC State University

Radius Digital Science – Scientific Visualization

Sequence mining External links:

GitHub – uma-pi1/mgfsm: Large scale frequent sequence mining

Arules Sequence Mining in R – Stack Overflow

Simplified molecular input line entry specification External links:

Simplified molecular input line entry specification – …

Structured data External links:

What is semi-structured data? – Definition from

n4e Ltd Structured Data cabling | Electrical Installations | What Is Structured Data?

Tree mining External links:

THE REAP MOD (full Auto Tree Mining And Auto …

[PDF]Unordered Tree Mining with Applications to …

[PDF]Authorship Classification: A Syntactic Tree Mining …

Unstructured data External links:

Unstructured Data Mining – A Primer | icrunchdata

Virtual screening External links:

Virtual Screening Strategies in Drug Discovery: A …

Virtual screening (eVideo, 2011) []

“One Nation Under Dog” Virtual Screening Party – …