COMPUTER APPLICATIONS

IN PHARMACY

MD. SABBIR HOSSAIN

Lecturer
Department of Clinical Pharmacy and Pharmacology
Faculty of Pharmacy
 Topics

Computer applications in pharmacy:

 Drug discovery and development,

 formulation and dosage form research and development,
 hospital management,
 prescription and patient management,
 preclinical and clinical trials,
 biopharmaceutical data analysis,
 industry management,
 quality control and analysis,
 chemo-informatics and bioinformatics,
 drug information system etc.
Drug discovery and development
Ways for drug discovery:

1. High-Throughput Screening (HTS): HTS involves testing a large number of chemical compounds against a
specific biological target or a disease model.

2. Structure-Based Drug Design: This method uses the known 3D structure of a target protein (like an enzyme
or receptor) to design molecules that will fit into its active site and inhibit its function.
3. Drug Repurposing: Identifying new uses for existing drugs that have already been approved for other
conditions.
4. Natural Product Discovery: Screening natural sources like plants or microorganisms for compounds with
therapeutic potential.
5. Based on disease insight
Computers in drug discovery

1. Target Identification and Validation:

•Analyzing large genomic datasets to identify potential drug targets (e.g., genes, proteins) related to specific
diseases.
•Using computational methods to predict the 3D structure of proteins, which is essential for designing molecules
that can bind to them.

2. Virtual Screening:
•Simulating the binding of potential drug molecules to a target protein to predict their affinity and interactions.
•Using the 3D structure of the target protein to search for molecules that fit well into its active site.

3. Drug Design and Optimization:

•Using computational methods to design new drug molecules or optimize existing ones to improve their binding
affinity, efficacy, and drug-like properties.
•Simulating the movement and interactions of molecules over time to understand their behavior and predict their
interactions with biological targets.
4. Predicting Drug Properties:
•Using computational models to predict the absorption, distribution, metabolism, and excretion (ADMET)
properties of drug candidates, which are crucial for their safety and effectiveness.
•Establishing mathematical relationships between the chemical structure of molecules and their biological
activity.

5. Data Analysis and Integration:

•Extracting useful information from large datasets related to drug discovery, such as genomic data, chemical
databases, and experimental results.
 Formulation and dosage form research and development

Computers play a crucial role in modern pharmaceutical formulation development, aiding in optimizing
formulations, predicting product behavior, and accelerating the drug development process.

•Predicting Formulation Stability: These models can help predict the stability of formulations over time,
allowing for better formulation optimization and process control.
•Simulating Release Profiles: Computers can simulate the release of the active pharmaceutical
ingredient (API) from different dosage forms, helping to predict drug release behavior.

• Artificial Neural Networks (ANNs): ANNs can be used to predict the behavior of complex formulations
and identify optimal formulation parameters.
•Process Control Systems: These systems monitor and control critical process parameters during
manufacturing, ensuring consistent product quality.
•Real-time Data Analysis: Computers can analyze real-time data from manufacturing processes to identify and
correct deviations, ensuring product quality and adherence to Good Manufacturing Practices (GMP).

•Simulation and Prediction: Software like computational fluid dynamics (CFD) can model and predict the
behavior of formulations under different conditions, such as during manufacturing or storage.

•Experimental Design: Computer software helps design experiments, including factorial designs, to optimize
variables like ingredients, processing parameters, and manufacturing conditions, leading to more robust
formulations.
 Hospital management

A computerized hospital management system has several major components:

 patient management,
 staff management,
 inventory management,
 billing and accounting,
 laboratory information management,
 pharmacy management,
 reporting and analytics.
1. Patient Care:
•Electronic Health Records (EHRs): Computers store and manage patient information securely, making it easily
accessible to healthcare professionals. This improves access to patient records, enhances accuracy, and promotes
better care coordination.
•Patient Monitoring: Computers can monitor vital signs, like blood pressure and respiration, and alert staff to any
abnormalities.
•Telemedicine: Computers enable doctors to provide care remotely to patients, expanding access to medical
services, particularly in rural areas.
•Medical Imaging: Computers support medical imaging procedures like CAT scans and ultrasounds, aiding in
diagnosis and treatment.
•Clinical Decision Support Systems: These systems provide evidence-based guidance to doctors, improving the
accuracy and efficiency of treatment decisions.
2. Administrative Processes:
•Appointment Scheduling and Management: Computers automate appointment booking, reminders, and
scheduling, reducing manual work and improving efficiency.
•Billing and Insurance: Computers streamline billing and insurance processes, reducing errors and
improving financial management.
•Inventory Management: Computers track medical supplies, equipment, and medication inventory,
ensuring proper stock levels and minimizing waste.
•Communication: Computers facilitate communication between staff, patients, and other healthcare
providers, improving coordination and information sharing.
3. Research and Data Analysis:
•Data Collection and Analysis: Computers can collect and analyze patient data to identify trends, improve
patient care, and conduct research.
•Surveillance and Epidemiology: Computers help track the spread of diseases and implement public health
measure
 Prescription and patient management

Dispensing an incorrect medication, dosage strength or dosage form; miscalculating a dose; and failing to
identify drug interactions or contraindications.

 dispensing an incorrect medication,

 dosage strength or dosage form;
 miscalculating a dose; and
 failing to identify drug interactions or contraindications.
Computer in Prescription and patient management

•Computerized Physician Order Entry (CPOE): CPOE, where physicians write orders online, is a primary tool
for reducing errors. Studies have shown significant reductions in error rates when CPOE is implemented.
•Automated Dispensing Devices (ADCs): ADCs hold medications and dispense them only to specific patients,
reducing the risk of incorrect dispensing and administration.
•Computerized Clinical Decision Support (CDSS): CDSS provides alerts and recommendations regarding
allergies, drug interactions, appropriate dosing, and other critical information, guiding prescribers and preventing
errors at the point of care.
•Automation in Prescription Filling: Automated systems, including robots, can assist in filling prescriptions,
reducing human error in the dispensing process.
•Automated Medication Administration Record (AMAR): AMAR systems can be used to record medication
administration, reducing the risk of errors related to recording and tracking.
•Computerized Adverse Drug Event Detection: Systems can track and analyze adverse drug events,
helping to identify patterns and trends that can be used to prevent future errors.

•Electronic Medical Records (EMRs): EMRs provide a centralized repository of patient information, including
medication history, allergies, and lab results. This allows providers to have access to a comprehensive view of
the patient's medical profile, reducing the risk of errors.
 Preclinical and clinical trials

Preclinical development (also termed preclinical studies or nonclinical studies) is a stage of research that
begins before clinical trials (testing in humans).

Research using animals to find out if a drug, procedure, or treatment is likely to be useful.
Computer in preclinical trial

Computers play a vital role in preclinical drug development, assisting in data management, analysis,
simulation, and reporting. They are used for collecting, storing, and analyzing data from various experiments,
including toxicology and efficacy tests.

1. Finding suitable animal for study

Function Computer Role

Data Mining Find disease-model matches
Simulation Model drug effects digitally
AI/ML Predict best-fit animals
Database Search Access and compare model data
Identify species with genetic
Genomic Analysis
similarity
2. Data Management and Analysis:
Electronic Data Capture (EDC): EDC systems replace traditional paper-based data collection
Laboratory Information Management Systems (LIMS):
Chromatographic Data Systems (CDS):
Text Information Management Systems (TIMS): TIMS are used for managing textual documents

3. Pharmacokinetic/pharmacodynamic (PK/PD) modeling:

4. Regulatory Compliance:
•Data integrity: Computer systems help ensure data integrity and accuracy, complying with regulations like
Good Laboratory Practices (GLP) and 21 CFR Part 11.
•Reporting and documentation:
5. Other Uses:

Integration with laboratory equipment:

•Real-world data analysis: Researchers can leverage electronic health records (EHRs) and real-world data
(RWD) to gain insights into patient populations and treatment outcomes, which can inform the design of
preclinical and clinical trials.
A clinical trial is a research study that investigates the effectiveness and safety of a new medical
intervention (like a drug, treatment, or device) in human volunteers.
Computer in clinical trial

1. Trial Planning and Management:

•Clinical Trial Management Systems (CTMS): These systems help track patient enrollment, site
information, drug accountability, and recruitment efforts, facilitating efficient trial operations.
•Study Protocols and Randomization: Computers assist in developing and managing study protocols, and
in randomizing patients into different treatment groups, ensuring fair and unbiased trials.
2. Data Management and Analysis:
•Data Collection and Storage: Computers enable the collection, storage, and organization of vast amounts
of patient data, ensuring data integrity and accessibility.
•Data Cleaning and Validation: Sophisticated software helps identify and correct errors in data, ensuring
accuracy for analysis.
•Statistical Analysis: Computers perform complex statistical analyses to determine treatment efficacy and
identify significant findings.
3. Regulatory Compliance and Reporting:
•Electronic Records: Computers facilitate the creation and management of electronic records, ensuring
compliance with regulatory guidelines, such as 21 CFR Part 11.
•Report Generation: Computers streamline the process of generating reports for regulatory submissions and
publication.
4. Other Applications:
•Communication and Collaboration: Online platforms enable communication and collaboration among
researchers, sponsors, and sites, facilitating efficient trial management.
•Patient Engagement: Technology can be used to engage patients in the trial process, improving
compliance and retention.
•Remote Monitoring: Wearable devices and remote monitoring systems can collect real-time data,
providing valuable insights into patient health and adherence.
 Biopharmaceutical data analysis

Biopharmaceutics is the field that investigates and describes everything that happens with a medicinal product
and the active substance between the moment of administration, the moment it exerts its action and the
moment it is eliminated from the body.

Common Biopharmaceutical Parameters:

 Cmax
 Tmax
 AUC
 Co
 Ke
 Db
 T1/2
Computer in biopharmaceutical data analysis

1. Data Analysis and Interpretation:

•Large Datasets: Computers are essential for handling and analyzing the vast amounts of data generated in
biopharmaceutical research, including genomics, proteomics, and clinical trial results.
Data Visualization: Computers help create visualizations and reports to make data more understandable and
accessible to scientists.

2. Simulation and Modeling:

•Pharmacokinetics and Pharmacodynamics: Simulations can predict how drugs are absorbed, distributed,
metabolized, and excreted in the body (pharmacokinetics) and how they affect physiological processes
(pharmacodynamics).
•Formulation Development: Computer-aided modeling helps optimize drug formulations and delivery systems.
3. Automation and Process Optimization:
•Automated Synthesis and Screening: Robots and automated systems can perform complex and repetitive tasks
in the lab, like synthesizing compounds and high-throughput screening, saving time and reducing errors.
•Process Control: Computer-controlled systems can monitor and adjust critical process parameters, ensuring
consistent and reliable manufacturing.

4. Computer-Aided Drug Design (CADD):

•Target Identification: Computers can analyze 3D structures of potential drug targets (e.g., enzymes, receptors) to
design novel molecules that can specifically interact with them.
•Lead Compound Optimization: CADD methods help optimize lead compounds by predicting their properties and
interactions with the target.
5. Computer-Aided Biology (CAB):
•Synthetic Biology: CAB tools help design and engineer new biological systems, such as synthetic genes and
proteins, for various applications.
•Bioinformatics: CAB enables the analysis of biological data, such as DNA and protein sequences, to identify
new insights and develop new therapies.
 Industry management

1. Research and Development (R&D):

2. Manufacturing:
3. Quality Control:
4. Quality Assurance (QA):
5. Marketing
6. Sales and Distribution:
7. Regulatory Affairs:
8. Procurement
Computer in Industry Management

1. Research and Development:

•Drug Design: Computers are used in molecular modeling and simulation, which helps scientists predict how
drugs will interact with the body and design more effective molecules.
•Data Analysis: Scientists use powerful software and algorithms to analyze large datasets from clinical trials
and other research studies to identify trends, predict outcomes, and accelerate drug development.
•Discovery: Computers facilitate the identification and characterization of new drug targets and compounds
through techniques like bioinformatics and high-throughput screening.

2. Manufacturing:
•Process Automation: Computers automate various stages of manufacturing, from raw material handling and
quality control to packaging and labeling, improving accuracy and efficiency.
3. Quality Control and Compliance:
•Regulatory Compliance: IT solutions help pharmaceutical companies navigate complex regulations by
automating compliance processes, ensuring data integrity, and monitoring compliance in real-time.
•Traceability: Computer systems can track the journey of a drug product from raw materials to the end consumer,
enhancing traceability and security.

4. Supply Chain Management:

•Inventory Management: Software helps optimize inventory levels, predict demand, and ensure timely delivery of
raw materials and finished products.
•Logistics: Computerized systems manage transportation, warehousing, and distribution, streamlining the supply
chain and reducing costs.
5. Other Applications:
•Sales and Marketing:
•Computers are used to manage sales leads, track customer interactions, and analyze marketing campaign
effectiveness.
•Customer Relationship Management (CRM):
•CRM systems help companies manage customer relationships, improve customer service, and increase sales.
 Quality control and analysis

In the quality control section of a pharmaceutical company, a wide array of analytical tests are conducted:

 Chromatography
 Microbiological testing,
 Stability studies
 Tests for impurities
 Environmental Monitoring
 Disintegration Test
 Dissolution tests
 Potency assays
 Elemental analysis
Computer in Quality Control and Analysis

1. Automation and Control:

•Instrument Automation: Computer systems control and monitor laboratory instruments, automating tasks like
sample preparation, analysis, and data processing, reducing human error and increasing throughput.
•Process Control
•Equipment Monitoring

2. Compliance and Regulatory Requirements:

•Computer System Validation (CSV): Pharmaceutical companies must validate computer systems to ensure
they are reliable, accurate, and comply with regulatory requirements, such as FDA 21 CFR Part 11.
•Electronic Quality Management Systems (eQMS): Software solutions streamline document management,
CAPA (Corrective and Preventative Action) processes, and other quality control activities, improving efficiency
and compliance.
•Auditing and Compliance: Computers can generate reports and evidence to support audits and demonstrate
compliance with quality standards.
3. Specific Applications:
•Raw Material Inspection: Computers can analyze images of raw materials (e.g., tablets, capsules) to identify
defects, impurities, or inconsistencies, ensuring only high-quality materials are used in manufacturing.
•Packaging Quality Check:
•Finished Product Testing: Computers can automate testing processes for finished products, such as
dissolution tests, purity assays, and potency tests, providing reliable and accurate results.

4. Data Management and Analysis:

Data Storage and Retrieval:
Statistical Analysis:
Reporting and Documentation:
 Chemo-informatics and bioinformatics

Bioinformatics, a hybrid science that links biological data with techniques for information storage, distribution,
and analysis to support multiple areas of scientific research, including biomedicine.

Chemo-informatics refers to the use of computer resources and chemical data for the management,
visualization, and systematic analysis of chemical information in various areas, particularly in drug discovery and
development.
Bioinformatics significantly impacts the pharmaceutical field, aiding in drug discovery, personalized medicine, and
biomarker identification. It leverages computational tools to analyze biological data, accelerating processes like
target identification and drug design. Specifically, bioinformatics helps in:

•Drug Discovery: Bioinformatics tools analyze genomic data to identify potential drug targets and predict drug-
target interactions.
•Personalized Medicine: By analyzing individual genetic profiles, bioinformatics enables tailored treatments
based on a patient's unique genetic makeup.
•Biomarker Discovery: Bioinformatics helps identify biomarkers for diseases by analyzing various biological
data, like gene expression profiles.
•Data Integration: Bioinformatics integrates data from genomics, proteomics, and other omics technologies to
provide a comprehensive understanding of biological systems.
•Clinical Trials: Bioinformatics helps stratify patients based on genetic profiles for more effective clinical trials.
•Predicting Drug Behavior:
•Pharmacogenomics: Bioinformatics is used to study how genetic variations influence drug response in
individuals.
•Toxicity Prediction: Bioinformatics methods can help predict the potential toxicity of drug candidates,
reducing the risk of adverse reactions in humans.
 Drug information system

A centralized and comprehensive database containing detailed information about medications.

The Drug Information System allows authorized health care providers to access your medication profile and
to contribute medication-related information to it.
Benefits of computerized drug information system

1. Enhanced Precision and Reduced Errors:

Dosage and Administration Errors:
Improved Accuracy:

2. Improved Patient Safety:

Reduced Adverse Drug Events
Drug Interaction Monitoring
Accurate Medication Profiles

3. Streamlined Processes and Efficiency:

Faster Data Retrieval
Simplified Prescription Processing

4. Enhanced Inventory Management:

Expiration Control
Optimized Ordering

5. Other Benefits:
Improved Education and Training
Support for Research and Development