OpenCourser brand icon
Sign in
We may earn an affiliate commission when you visit our partners.
Course image
Udemy logo

Introduction to Cheminformatics and medicinal chemistry

4.5 Filled star Filled star Filled star Filled star Half star
Based on 431 ratings
see reviews
Guilherme Matos Passarini, phD

Hi. In this course, I'm going to introduce some concepts and tools of Medicinal Chemistry and Cheminformatics.

Read more

Hi. In this course, I'm going to introduce some concepts and tools of Medicinal Chemistry and Cheminformatics.

Cheminformatics can be understood as an interdisciplinary field. It encompasses the theoretical knowledge of chemistry and the application of informatics. This area is applied in several fields, such as drug development, environmental science, and material science. In this course, we are going to focus on the part of cheminformatics applied to drug discovery. In this introductory course, you'll gain knowledge of chemical databases, drawing of molecular structures, and softwares to analyze physicochemical and structural features of molecules to predict their pharmacokinetic properties, bioactivity, or safety profile.

Medicinal chemistry, on the other hand, is an area where chemistry and pharmacology intersect, and it is directly involved in the process of rational drug development. Its main difference from the traditional drug discovery process is the emphasis on the chemical properties and structure of the chemical compounds investigated to generate possible insights into their biological activities. Medicinal chemistry, therefore, provides the rationale for choosing molecules, deducing their possible pharmacokinetic properties, such as plasma concentration, or biological activity, based on their functional groups, molecular weight, cLogP, etc.

You may like this course if you are interested in...

  1. Understanding how molecules can be represented in a linear format file

  2. Knowing how to use chemical databases

  3. Knowing about physicochemical features that may help to predict oral availability of drug candidates

  4. Using free softwares to analyze the structure of molecules to predict physicochemical features

  5. Using free softwares to analyze the structure of molecules to predict biological activity

  6. Knowing how proteins are relevant to the process of drug discovery

  7. Contributing to the field of biochemistry and protein design by playing Foldit

Enroll now

What's inside

Learning objectives

  • Units to describe biological activity
  • An overview of drug discovery
  • An introduction to cheminformatics
  • The smiles representation of chemical structures
  • Small molecule databases
  • Physical chemical features that may influence oral bioavailability of drugs
  • Softwares to analyze physical chemical features of compounds
  • Strategies to change the structure of bioactive compounds

Syllabus

Goal: to introduce the course and what we will see in the course

The goal of this lecture is to present the general structure of the course

Read more

The goal of this lecture is to introduce the concept of Cheminformatics and Medicinal Chemistry

The goal of this lecture is to present the concept behind the units of biological activity used in experiments

The goal of this lecture is to present the concept of SMILES in chemistry and cheminformatics

The goal of this lecture is to introduce the concept of chemical databases in cheminformatics

The goal of this lecture is to present the chemical database PUBCHEM

The goal of this lecture is to present the tool PUBCHEM sketcher

The goal of this lecture is to present ZINC database

The goal of this lecture is to present ChemSpider database

Exercise to evaluate the learning process

The goal of this lecture is to present the ADME concepts

The goal of this lecture is to present the concept of physical-chemical descriptors of bioavailability

The goal of this lecture is to present the cheminformatics software Molinspiration

The goal of this lecture is to present the cheminformatics software SwissADME

The goal of this lecture is to present the cheminformatics software PRO-Tox-II

The goal of this lecture is to introduce the concept of chemical modifications in candidate drugs

The goal of this lecture is to present the strategy of combinatorial library in medicinal chemistry

The goal of this lecture is to present the strategy of fragment-based approach in medicinal chemistry

The goal of this lecture is to present the strategy of peptideomimetics in medicinal chemistry

The goal of this lecture is to present the strategy of bioisosterism in medicinal chemistry

The goal of this lecture is to introduce the software SwissBioisostere

The goal of this lecture is to introduce the importance of proteins for drug discovery

The goal of this lecture is to introduce the PDB database

The goal of this lecture is to introduce the PDB database: part 2

The goal of this lecture is to introduce the concept of molecular docking and its use in drug discovery

The goal of this lecture is to introduce the tool SwissDock

The goal of this lecture is to introduce the tool Foldit

Hi! In this bonus lecture, I created a little survey with one question in google forms in order to know what content you would like to see in the course. Here is the link:

Link to the form!

The goal of this lecture is to introduce the role of artificial intelligence in the process of drug discovery

Traffic lights

Read about what's good
what should give you pause
and possible dealbreakers
Explores SMILES representation, which is a standard way to represent molecular structures in cheminformatics and is essential for computational analysis
Introduces chemical databases like PubChem and ZINC, which are essential resources for accessing and analyzing chemical information in drug discovery
Covers ADME properties and their importance, which is crucial for understanding how drugs behave in the body and predicting their bioavailability
Discusses strategies to change the structure of bioactive compounds, which is a core concept in medicinal chemistry for optimizing drug candidates
Examines the role of proteins in drug discovery, which is fundamental for understanding drug-target interactions and designing effective therapeutics
Features software like Molinspiration and SwissADME, which may require learners to download and install them on their personal computers

Save this course

Create your own learning path. Save this course to your list so you can find it easily later.
Save

Reviews summary

Introduction to cheminformatics and medicinal chemistry

According to learners, this course provides a solid introduction to the fields of cheminformatics and medicinal chemistry, particularly as applied to drug discovery. Students highlight that the course effectively covers key concepts like molecular representation (SMILES), chemical databases (such as PubChem and ZINC), and ADME properties. A significant positive mentioned by many is the introduction to and practical use of various free software tools for analyzing molecular features and predicting activity (like SwissADME, Molinspiration, PRO-Tox-II, SwissDock). Learners feel it is a great starting point for beginners interested in the subject, though some indicate it might only serve as a foundation for further, more in-depth study.
Serves as a stepping stone for depth.
"Great starting point... for more advanced study."
"...maybe go a little deeper in some areas."
"Good for absolute beginners, perhaps not enough detail for someone with some chemistry background."
"It serves as a good foundation but further reading is required."
Ideal for newcomers to the field.
"Great starting point for beginners!"
"Highly recommend for beginners."
"Good for absolute beginners..."
"Very useful for people who do not have a background on the subject."
Explains fundamental ideas clearly.
"The instructor explains the concepts very clearly..."
"Solid overview of key databases like PubChem and ZINC."
"I found the sections on SMILES and ADME properties particularly helpful."
"Explanation of biological activity units was very clear."
Introduces valuable free tools.
"Introduced a lot of useful free software like SwissADME and Molinspiration."
"I appreciate being introduced to many free tools available online for cheminformatics."
"Loved the practical examples using different online tools like PubChem and SwissADME."
"Learning how to use tools like PRO-Tox-II and SwissDock was very helpful."
Provides a good foundational overview.
"Excellent introduction to cheminformatics and medicinal chemistry."
"A good introductory course into the world of cheminformatics."
"This course gave me a solid foundation in the basics."
"Perfect introduction to the basics of cheminformatics applied to drug discovery."

Activities

Be better prepared before your course. Deepen your understanding during and after it. Supplement your coursework and achieve mastery of the topics covered in Introduction to Cheminformatics and medicinal chemistry with these activities:
Review Basic Chemistry Concepts
Reinforce your understanding of fundamental chemistry concepts. A solid foundation in chemistry is essential for grasping the principles of cheminformatics and medicinal chemistry.
Browse courses on Chemical Bonding
Show steps
  • Review textbooks or online resources covering basic chemistry.
  • Practice solving problems related to chemical structures and reactions.
  • Focus on understanding functional groups and their properties.
Read 'The Organic Chemistry of Drug Design and Drug Action'
Deepen your understanding of the organic chemistry principles underlying drug design. This book provides a detailed exploration of drug-receptor interactions and structure-activity relationships.
View Putting Knowledge to Work on Amazon
Show steps
  • Read the chapters relevant to the course topics.
  • Take notes on key concepts and examples.
  • Relate the concepts to the course material.
Practice Converting Chemical Structures to SMILES
Improve your proficiency with SMILES notation through practice. This will help you become more comfortable with representing molecules in this format.
Show steps
  • Find a set of chemical structures online or in a textbook.
  • Convert each structure to its SMILES representation.
  • Use an online SMILES checker to verify your answers.
  • Repeat with increasingly complex structures.
Four other activities
Expand to see all activities and additional details
Show all seven activities
Create a Video Tutorial on SMILES Notation
Reinforce your understanding of SMILES notation by creating a tutorial. Teaching others is a great way to solidify your own knowledge.
Show steps
  • Research and gather information on SMILES notation.
  • Plan the structure and content of your tutorial.
  • Record a video explaining SMILES notation with examples.
  • Edit the video and add annotations or graphics.
  • Share the video with your peers for feedback.
Build a Small Molecule Database
Solidify your understanding of chemical databases by creating your own. This project will give you hands-on experience with data curation and database design.
Show steps
  • Choose a set of molecules of interest (e.g., a specific drug class).
  • Gather data on these molecules from public databases like PubChem and ChemSpider.
  • Design a database schema to store the data.
  • Implement the database using a tool like SQLite or MongoDB.
  • Develop a simple interface to query and visualize the data.
Read 'An Introduction to Drug Synthesis'
Enhance your understanding of drug synthesis and chemical modifications. This book provides a solid foundation in the chemical reactions used to create drug molecules.
View An Introduction to Medicinal Chemistry on Amazon
Show steps
  • Read the chapters on key synthetic reactions.
  • Study the examples of drug synthesis.
  • Try to predict the products of similar reactions.
Create a Presentation on ADME Properties
Deepen your understanding of ADME properties by creating a presentation. This will require you to synthesize information from various sources and present it in a clear and concise manner.
Show steps
  • Research the different ADME properties (Absorption, Distribution, Metabolism, Excretion).
  • Find examples of how ADME properties affect drug efficacy and safety.
  • Create slides with clear explanations and visuals.
  • Practice your presentation to ensure a smooth delivery.
  • Present your findings to your peers or instructor.

Career center

Learners who complete Introduction to Cheminformatics and medicinal chemistry will develop knowledge and skills that may be useful to these careers:
Cheminformatics Scientist
A Cheminformatics Scientist develops and applies computational methods to analyze chemical data and accelerate drug discovery. The course’s core focus on cheminformatics, which uses informatics to study chemistry, is central to this career path. This course may be useful in assisting the cheminformatics scientist by introducing chemical databases, structure drawing, and software for analyzing molecular properties. Understanding SMILES representation and using software for prediction are all skills that the scientist uses. The focus on databases and software specifically helps prepare a cheminformatics scientist for their work.
See salaries and explore the career path for Cheminformatics Scientist
Medicinal Chemist
A Medicinal Chemist focuses on designing and synthesizing new molecules with therapeutic potential. This role benefits greatly from the course's introduction to medicinal chemistry, which emphasizes the relationship between chemical properties and biological activity. This course helps build a foundation in understanding how to analyze the structure of molecules and predict their properties, by teaching about databases, drawing softwares, and structure analysis softwares. The course's exploration of how changes in molecular structure impact biological activity is also of prime importance. A medicinal chemist should take this course to gain practical skills for rational drug design.
See salaries and explore the career path for Medicinal Chemist
Drug Discovery Scientist
A Drug Discovery Scientist designs and executes experiments to identify and develop new drug candidates. This role requires a strong understanding of how chemical structures relate to biological activity, which this course helps build by introducing concepts of cheminformatics and medicinal chemistry. This course will be helpful, as it delves into the analysis of physicochemical properties and structural features of molecules to predict their pharmacokinetic properties and bioactivity, which are crucial skills for a drug discovery scientist. Learning about chemical databases, molecular structure drawing, and software for analysis, all of which are covered, will help the scientists in their day to day work.
See salaries and explore the career path for Drug Discovery Scientist
Computational Chemist
A Computational Chemist uses computer modeling and simulations to study chemical systems. This course may be useful because of its coverage of cheminformatics and the emphasis on software tools for analyzing molecules. Learning about chemical databases, SMILES representation, and using cheminformatics for predicting properties can build a foundation for a computational chemist. The course's focus on software for analyzing physicochemical properties and predicting bioactivity is directly relevant for a computational chemist who simulates chemical interactions and properties.
See salaries and explore the career path for Computational Chemist
Research Scientist
A Research Scientist in a pharmaceutical or biotechnology company conducts laboratory experiments and analyzes data to advance scientific knowledge. This course helps build a strong foundation in medicinal chemistry and cheminformatics, which is useful for many research roles. The course will be useful for a research scientist, because it introduces the use of chemical databases, molecular drawing, and software to analyze and predict properties. The course's coverage of chemical modifications and structure activity relationships are directly applicable to research work.
See salaries and explore the career path for Research Scientist
Toxicologist
A Toxicologist studies the adverse effects of chemicals on living organisms. This course may be useful in their work, as it covers the prediction of the safety profiles of chemical compounds. This course will help them learn about cheminformatics and how to use softwares to analyze the physicochemical features of molecules. The course's coverage of ADME properties will help them understand the disposition of drug candidates, which is critical to predicting toxicity. The course’s cheminformatics tools can be used to identify potential toxicities.
See salaries and explore the career path for Toxicologist
Drug Development Associate
A Drug Development Associate supports the process of bringing a new drug to market. They need an understanding of how molecules are designed and tested. This course is useful for understanding how physical-chemical properties influence oral availability of drugs and how to use softwares to predict these features. The course's introduction to medicinal chemistry and cheminformatics helps build this foundation. The course's focus on ADME properties and software tools that are used to predict these properties is very relevant for any associate working in drug development.
See salaries and explore the career path for Drug Development Associate
Formulation Scientist
A Formulation Scientist develops the physical form of drugs that are used by patients. The course introduces key concepts in medicinal chemistry that can help the formulation scientist understand the properties of the molecules they formulate. This course will be useful, as it introduces the physical chemical properties that influence the oral bioavailability of drugs. They should also find the software for predicting such properties to be equally useful. This foundation helps in successful drug formulation development.
See salaries and explore the career path for Formulation Scientist
Biochemist
A Biochemist studies the chemical processes within living organisms. While this is a broad field, this course may be useful for biochemists working in drug development or related areas. The course's overview of drug discovery, medicinal chemistry, and the importance of proteins will be relevant to their work. The course teaches how to use databases and predict drug properties using softwares. A biochemist working in drug discovery should find it valuable.
See salaries and explore the career path for Biochemist
Pharmacologist
A Pharmacologist studies the effects of drugs on biological systems. This course may be helpful for a pharmacologist, providing an understanding of how chemical structures relate to biological activity. The course's emphasis on medicinal chemistry will help build a knowledge of how molecules are designed to interact with biological systems. The pharmacologist will benefit from learning about ADME properties and how to use softwares to predict these.
See salaries and explore the career path for Pharmacologist
Bioinformatician
A Bioinformatician analyzes biological data using computational tools. While primarily focused on biological data, a bioinformatician working in drug discovery or related fields can find this course useful. The course may assist the bioinformatician in understanding the chemical aspects of drug development. The skills in using databases and softwares to analyze molecular structures will be useful to some. The cheminformatics aspects of the course will be the most relevant.
See salaries and explore the career path for Bioinformatician
Protein Scientist
A Protein Scientist studies the structure and function of proteins. This course introduces the importance of proteins for drug discovery and may be useful to further the understanding of how proteins are targets for drug molecules. This course includes a section on protein databases and tools, such as molecular docking. The inclusion of tools such as Foldit, used to simulate protein folding, is a unique benefit for this scientist. A protein scientist working in protein design or drug discovery may wish to take this course.
See salaries and explore the career path for Protein Scientist
Patent Agent
A Patent Agent helps inventors secure patents for their inventions. The course may be useful for a patent agent who specializes in chemical or pharmaceutical patents, because it introduces key concepts in medicinal chemistry and cheminformatics. This course may help them comprehend the science behind the inventions they are protecting. Understanding the structure and properties of molecules, as well as how drugs are designed and developed, will help the patent agent in their work.
See salaries and explore the career path for Patent Agent
Science Writer
A Science Writer communicates complex scientific information to the public or other audiences. The course may be useful for a science writer that focuses on pharmaceutical discoveries. The course provides an understanding of concepts and terminology used in medicinal chemistry and drug development. Understanding the logic behind how drugs are designed and developed, covered by the course, will make the science writer a better communicator in this field. They will benefit from understanding the chemical and computational tools used in this field.
See salaries and explore the career path for Science Writer
Data Analyst
A Data Analyst interprets data to gain insights and inform decisions. The course may be useful in building a foundation in cheminformatics and molecular data analysis. This course provides an understanding of how chemical data is structured and analyzed. The course will introduce chemical databases and cheminformatics software, data which the analyst can interpret. A data analyst working in the pharmaceutical or chemical industry may find this course a very helpful foundation.
See salaries and explore the career path for Data Analyst

Reading list

We've selected two books that we think will supplement your learning. Use these to develop background knowledge, enrich your coursework, and gain a deeper understanding of the topics covered in Introduction to Cheminformatics and medicinal chemistry.
Cover image
Putting Knowledge to Work
Save
Provides a comprehensive overview of the principles of organic chemistry as they relate to drug design and action. It covers topics such as drug-receptor interactions, drug metabolism, and structure-activity relationships. It valuable resource for understanding the chemical basis of drug action and how to design new drugs. This book is commonly used as a textbook in medicinal chemistry courses.
Putting Knowledge to Work
Paperback
Check
Putting Knowledge to Work
Kindle Edition
Check
Cover image
An Introduction to Medicinal Chemistry
Save
Provides a comprehensive introduction to the synthesis of drug molecules. It covers the key reactions and strategies used in drug synthesis, as well as the principles of drug design and development. It valuable resource for understanding how drugs are made and how their structures can be modified to improve their properties. This book is useful as additional reading to expand on the concepts of chemical modifications in candidate drugs.
An Introduction to Medicinal Chemistry
Paperback
$$$
An Introduction to Medicinal Chemistry
Paperback
$$$
An Introduction to Medicinal Chemistry
Paperback
$$$
Introduction To Medicinal Chemistry
Paperback
$$$

Share

Help others find this course page by sharing it with your friends and followers:
Facebook
LinkedIn
Reddit
X
Link
Email

Similar courses

Similar courses are unavailable at this time. Please try again later.
Course image
Rating
4.5 Filled star Filled star Filled star Filled star Half star
Effort
3 total hours
Via
Udemy
Instructor
Guilherme Matos Passarini, phD
Language
English
Traffic lights
Read about what's good
what should give you pause
and possible dealbreakers
Explores SMILES representation, which is a standard way to represent molecular structures in cheminformatics and is essential for computational analysis
Introduces chemical databases like PubChem and ZINC, which are essential resources for accessing and analyzing chemical information in drug discovery
Covers ADME properties and their importance, which is crucial for understanding how drugs behave in the body and predicting their bioavailability
Discusses strategies to change the structure of bioactive compounds, which is a core concept in medicinal chemistry for optimizing drug candidates
Examines the role of proteins in drug discovery, which is fundamental for understanding drug-target interactions and designing effective therapeutics
Features software like Molinspiration and SwissADME, which may require learners to download and install them on their personal computers
Share this
Share to help others discover this course.
Facebook LinkedIn X Reddit Link Email
Begin learning today
Enroll now to gain full access to Introduction to Cheminformatics and medicinal chemistry.
Enroll now
Save for later
Add this course to your list. Find it anytime.
Save
Our mission

OpenCourser helps millions of learners each year. People visit us to learn workspace skills, ace their exams, and nurture their curiosity.

Our extensive catalog contains over 50,000 courses and twice as many books. Browse by search, by topic, or even by career interests. We'll match you to the right resources quickly.

Find this site helpful? Tell a friend about us.

Affiliate disclosure

We're supported by our community of learners. When you purchase or subscribe to courses and programs or purchase books, we may earn a commission from our partners.

Your purchases help us maintain our catalog and keep our servers humming without ads.

Thank you for supporting OpenCourser.

© 2016 - 2025 OpenCourser