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Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

Structure-Activity Relationships and Drug Design

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...

In Vitro Drug Release Testing: Overview, Development and Validation

In Vitro Drug Release Testing: Overview, Development and Validation

In vitro dissolution and drug release tests assess how quickly and how much of a drug is released from its dosage form into an aqueous medium under standardized laboratory conditions. These tests are essential tools in pharmaceutical development and quality assurance, offering insight into the drug's performance before clinical use.During formulation development, dissolution testing identifies incomplete or inconsistent drug release issues. It also supports decisions on selecting the optimal...

In Vitro Drug Dissolution: Alternative Methods

In Vitro Drug Dissolution: Alternative Methods

Alternative drug dissolution methods include the rotating bottle, intrinsic dissolution test, peristalsis, and the Franz diffusion cell method. The rotating bottle method involves meticulously rotating tightly capped controlled-release beads in a temperature-controlled bath. Periodic decanting of samples allows for residue assay, followed by refilling with fresh medium and testing at various pH levels to emulate the gastrointestinal tract conditions.In contrast, the intrinsic dissolution test...

Quantitative Aspects of Drug-Receptor Interaction

Quantitative Aspects of Drug-Receptor Interaction

The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower Kd...

Clinically Relevant Drug Product Specifications: Methods of Establishment

Clinically Relevant Drug Product Specifications: Methods of Establishment

Product specifications define the acceptable quality of a pharmaceutical product by ensuring identity, purity, potency, and strength. These specifications serve as benchmarks during development, manufacturing, and post-approval quality control. Clinically relevant specifications are particularly important because they directly relate to a drug's safety and efficacy in clinical use.Dissolution studies are critical biopharmaceutic tools that link in vitro behavior to in vivo performance. They...

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Related Experiment Video

Updated: May 14, 2026

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Collaborative virtual organisation and infrastructure for drug discovery.

Barry Hardy¹, Roman Affentranger

¹Douglas Connect, Baermeggenweg 14, 4314 Zeiningen, Switzerland. Barry.Hardy@douglasconnect.com

Drug Discovery Today

|February 19, 2013

Summary

Scientists Against Malaria used a virtual organization to accelerate antimalarial drug discovery. This approach integrated computational and experimental methods, generating valuable data for novel drug candidates.

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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

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Published on: June 20, 2025

Area of Science:

Computational chemistry
Drug discovery
Bioinformatics

Background:

Collaborative drug discovery requires integrating diverse scientific expertise and data.
Managing large datasets and decision-making in virtual organizations presents challenges.

Purpose of the Study:

To establish a virtual organization for collaborative antimalarial drug discovery.
To integrate computational and experimental approaches for novel drug candidate design.

Main Methods:

Formation of a virtual organization (Scientists Against Malaria) with nine partners.
Integration of computational screening, biological assays, and data management infrastructure.
Development of a semantic collaborative laboratory framework with web services and an ontology.

Main Results:

Successful progression from project initiation to initial experimental testing.
Generation of significant volumes of experimental and computational data.
Design and testing of a supporting infrastructure for data interoperability and analysis.

Conclusions:

A virtual organization model can effectively facilitate collaborative drug discovery.
An integrated data infrastructure is crucial for managing and interpreting complex research data.
This approach shows promise for accelerating the development of new antimalarial treatments.