Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Acid and Bases: Ka, pKa, and Relative Strengths02:35

Acid and Bases: Ka, pKa, and Relative Strengths

This lesson delves into a critical aspect of the relative strengths of acids and bases. The strength of an acid is evaluated by the acid dissociation into its conjugate base and a hydronium ion in water. The complete dissociation of a strong acid is confirmed with a very high concentration of hydronium ions. As a result, an incomplete dissociation process affirms a weak acid. Therefore, the equilibrium is in the forward direction for strong acids and backward for weak acids in these reactions.
Factors Affecting Dissolution: Drug pKa, Lipophilicity and GI pH01:21

Factors Affecting Dissolution: Drug pKa, Lipophilicity and GI pH

Drug absorption within the gastrointestinal (GI) tract is a complex process influenced by several critical factors, including the site pH, the drug's dissociation constant (pKa), and the drug's lipophilicity. The GI tract exhibits a pH gradient, with an acidic environment in the stomach and a more alkaline environment in the small intestine. This pH variation directly affects the ionization state of drugs.
A drug's pKa and the pH of the gastrointestinal (GI) tract play crucial roles in drug...
Weak Base Solutions03:21

Weak Base Solutions

Some compounds produce hydroxide ions when dissolved by chemically reacting with water molecules. In all cases, these compounds react only partially and so are classified as weak bases. These types of compounds are also abundant in nature and important commodities in various technologies. For example, global production of the weak base ammonia is typically well over 100 metric tons annually, being widely used as an agricultural fertilizer, a raw material for chemical synthesis of other...
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
Basicity of Aliphatic Amines01:21

Basicity of Aliphatic Amines

Amines can behave as Brønsted–Lowry bases by accepting a proton from the acid to form corresponding conjugate acids. Due to a lone pair of nonbonding electrons, aliphatic amines can also act as Lewis bases by forming a covalent bond with an electrophile.
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates higher...
Leveling Effect and Non-Aqueous Acid-Base Solutions02:11

Leveling Effect and Non-Aqueous Acid-Base Solutions

This lesson defines the leveling effect in acidic and basic solutions and its role in aqueous and non-aqueous solutions. It is essential to understand the competing nature of various species in a chemical system.
The Leveling Effect of a Solvent
A generic acid (HA) reacts with the generic base (B-) to yield the corresponding conjugate base (A-) and conjugate acid (HB):

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

SangsterLogP - the largest publicly available dataset of logP values.

Scientific data·2026
Same author

Bias in Perceptions of Power in Close Relationships: The Role of Self-Protection, Pro-Relationship, and Power Motives.

Personality & social psychology bulletin·2026
Same author

Power and Sexuality: Associations of Experienced and Desired Power with Sexual Aspects of Couples' Lives.

Journal of sex research·2026
Same author

2nd EUOS/SLAS joint challenge: Prediction of spectral properties of compounds.

SLAS technology·2025
Same author

Researchers aren't the story: why we should cite theories and findings, not people.

Frontiers in psychology·2025
Same author

Introducing the Inaugural Early Career Board for <i>Chemical Research in Toxicology</i>.

Chemical research in toxicology·2025

Related Experiment Video

Updated: Jun 3, 2026

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability
09:49

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability

Published on: April 2, 2015

Predicting the pKa of small molecule.

Matthias Rupp1, Robert Körner, Igor V Tetko

  • 1Helmholtz Zentrum München, German Research Center for Environmental Health, Neuherberg, Germany. mrupp@mrupp.info

Combinatorial Chemistry & High Throughput Screening
|April 8, 2011
PubMed
Summary

Predicting the pKa of small molecules is crucial for drug development. This review covers computational methods, data, and challenges in accurately determining acid dissociation constants (pKa) for biopharmaceutical applications.

More Related Videos

Protein Target Prediction and Validation of Small Molecule Compound
10:21

Protein Target Prediction and Validation of Small Molecule Compound

Published on: February 23, 2024

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions
06:50

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions

Published on: January 26, 2024

Related Experiment Videos

Last Updated: Jun 3, 2026

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability
09:49

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability

Published on: April 2, 2015

Protein Target Prediction and Validation of Small Molecule Compound
10:21

Protein Target Prediction and Validation of Small Molecule Compound

Published on: February 23, 2024

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions
06:50

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions

Published on: January 26, 2024

Area of Science:

  • Computational Chemistry
  • Medicinal Chemistry
  • Drug Discovery

Background:

  • The biopharmaceutical profile of a compound is determined by the dissociation constants of its acidic and basic groups.
  • These constants are commonly expressed as the negative decadic logarithm pKa of the acid dissociation constant (Ka).

Purpose of the Study:

  • To survey the literature on computational methods for predicting the pKa of small molecules.
  • To address key aspects including data availability, molecular representations, and prediction methodologies.

Main Methods:

  • Literature review of computational pKa prediction methods.
  • Analysis of data sets, molecular representations (QM, descriptors, structured), and prediction approaches.
  • Discussion of pKa-specific issues like mono- and multiprotic compounds.

Main Results:

  • Comprehensive overview of current computational pKa prediction techniques.
  • Identification of challenges and recent advancements in the field.
  • Evaluation of data quality, availability, and molecular representation strategies.

Conclusions:

  • Accurate pKa prediction is vital for successful drug development.
  • The field faces challenges in data standardization and method implementation.
  • Continued progress in computational methods is essential for biopharmaceutical research.