This document discusses structure based drug design. It describes how drug design uses knowledge of biological targets to find new medications. Structure based drug design uses information about the 3D structure of protein targets to design ligands that bind to them. The main methods described are ligand-based drug design through database searching, and receptor-based drug design which builds ligands for a receptor. Molecular docking is also discussed as a key technique to predict how ligands bind to protein targets and identify potential drug candidates.
molecular docking its types and de novo drug design and application and softw...GAUTAM KHUNE
This ppt deals with all the aspects related to molecular docking ,its types(rigid ,flexible and manual) and screening based on it and also deals with de novo drug design , various softwares available for docking methodologies and applications for molecular docking in new drug design
Drug discovery take years to decade for discovering a new drug and very costly
Effort to cut down the research timeline and cost by reducing wet-lab experiment use computer modeling
Others have done the work. Some have used the work. I have spoken only on behalf of their behalf.
ADMET properties prediction using AI will accelerate the process of drug discovery.
This slide mostly focuses on using graph-based deep learning techniques to predict drug properties.
Homology modeling, also known as comparative modeling of protein, refers to constructing an atomic-resolution model of the "target" protein from its amino acid sequence and an experimental three-dimensional structure of a related homologous protein.
Prediction of the three dimensional structure of a given protein sequence i.e. target protein from the amino acid sequence of a homologous (template) protein for which an X-ray or NMR structure is available based on an alignment to one or more known protein structures
In silico drug designing is the drug design which can be carried out in silicon chip,i.e., within computers. The slides are helpful to know a brief description about in silico drug designing.
molecular docking its types and de novo drug design and application and softw...GAUTAM KHUNE
This ppt deals with all the aspects related to molecular docking ,its types(rigid ,flexible and manual) and screening based on it and also deals with de novo drug design , various softwares available for docking methodologies and applications for molecular docking in new drug design
Drug discovery take years to decade for discovering a new drug and very costly
Effort to cut down the research timeline and cost by reducing wet-lab experiment use computer modeling
Others have done the work. Some have used the work. I have spoken only on behalf of their behalf.
ADMET properties prediction using AI will accelerate the process of drug discovery.
This slide mostly focuses on using graph-based deep learning techniques to predict drug properties.
Homology modeling, also known as comparative modeling of protein, refers to constructing an atomic-resolution model of the "target" protein from its amino acid sequence and an experimental three-dimensional structure of a related homologous protein.
Prediction of the three dimensional structure of a given protein sequence i.e. target protein from the amino acid sequence of a homologous (template) protein for which an X-ray or NMR structure is available based on an alignment to one or more known protein structures
In silico drug designing is the drug design which can be carried out in silicon chip,i.e., within computers. The slides are helpful to know a brief description about in silico drug designing.
In spite of extensive effort by industry and academia to develop new drugs, there are still several diseases that are in need of therapeutic agents and have yet to be developed.
10 years the identification rate of disease-associated targets has been higher than the therapeutics identification rate.
Nevertheless, it is apparent that computational tools provide high hopes that many of the diseases under investigation can be brought under control.
Hey students here i am attaching the powerpoint presenatation on the Receptor/enzyme-interaction and its analysis, Receptor/enzyme cavity size prediction, predicting
the functional components of cavities and the concept regarding the fragment based drug design.
Computer Added Drug Design is one of the latest technology of medicine world. This short slide will help you to know a little about CADD.If you want to know a vast plz go throw the reference book.
The techniques of drug designing and in silico studies are well defines in this presentation. Mooreover, the various softwares which are used in new era for determining the drug targets inside the body are elaborated.
Acetabularia Information For Class 9 .docxvaibhavrinwa19
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Unit 8 - Information and Communication Technology (Paper I).pdfThiyagu K
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The Roman Empire, a vast and enduring power, stands as one of history's most remarkable civilizations, leaving an indelible imprint on the world. It emerged from the Roman Republic, transitioning into an imperial powerhouse under the leadership of Augustus Caesar in 27 BCE. This transformation marked the beginning of an era defined by unprecedented territorial expansion, architectural marvels, and profound cultural influence.
The empire's roots lie in the city of Rome, founded, according to legend, by Romulus in 753 BCE. Over centuries, Rome evolved from a small settlement to a formidable republic, characterized by a complex political system with elected officials and checks on power. However, internal strife, class conflicts, and military ambitions paved the way for the end of the Republic. Julius Caesar’s dictatorship and subsequent assassination in 44 BCE created a power vacuum, leading to a civil war. Octavian, later Augustus, emerged victorious, heralding the Roman Empire’s birth.
Under Augustus, the empire experienced the Pax Romana, a 200-year period of relative peace and stability. Augustus reformed the military, established efficient administrative systems, and initiated grand construction projects. The empire's borders expanded, encompassing territories from Britain to Egypt and from Spain to the Euphrates. Roman legions, renowned for their discipline and engineering prowess, secured and maintained these vast territories, building roads, fortifications, and cities that facilitated control and integration.
The Roman Empire’s society was hierarchical, with a rigid class system. At the top were the patricians, wealthy elites who held significant political power. Below them were the plebeians, free citizens with limited political influence, and the vast numbers of slaves who formed the backbone of the economy. The family unit was central, governed by the paterfamilias, the male head who held absolute authority.
Culturally, the Romans were eclectic, absorbing and adapting elements from the civilizations they encountered, particularly the Greeks. Roman art, literature, and philosophy reflected this synthesis, creating a rich cultural tapestry. Latin, the Roman language, became the lingua franca of the Western world, influencing numerous modern languages.
Roman architecture and engineering achievements were monumental. They perfected the arch, vault, and dome, constructing enduring structures like the Colosseum, Pantheon, and aqueducts. These engineering marvels not only showcased Roman ingenuity but also served practical purposes, from public entertainment to water supply.
June 3, 2024 Anti-Semitism Letter Sent to MIT President Kornbluth and MIT Cor...Levi Shapiro
Letter from the Congress of the United States regarding Anti-Semitism sent June 3rd to MIT President Sally Kornbluth, MIT Corp Chair, Mark Gorenberg
Dear Dr. Kornbluth and Mr. Gorenberg,
The US House of Representatives is deeply concerned by ongoing and pervasive acts of antisemitic
harassment and intimidation at the Massachusetts Institute of Technology (MIT). Failing to act decisively to ensure a safe learning environment for all students would be a grave dereliction of your responsibilities as President of MIT and Chair of the MIT Corporation.
This Congress will not stand idly by and allow an environment hostile to Jewish students to persist. The House believes that your institution is in violation of Title VI of the Civil Rights Act, and the inability or
unwillingness to rectify this violation through action requires accountability.
Postsecondary education is a unique opportunity for students to learn and have their ideas and beliefs challenged. However, universities receiving hundreds of millions of federal funds annually have denied
students that opportunity and have been hijacked to become venues for the promotion of terrorism, antisemitic harassment and intimidation, unlawful encampments, and in some cases, assaults and riots.
The House of Representatives will not countenance the use of federal funds to indoctrinate students into hateful, antisemitic, anti-American supporters of terrorism. Investigations into campus antisemitism by the Committee on Education and the Workforce and the Committee on Ways and Means have been expanded into a Congress-wide probe across all relevant jurisdictions to address this national crisis. The undersigned Committees will conduct oversight into the use of federal funds at MIT and its learning environment under authorities granted to each Committee.
• The Committee on Education and the Workforce has been investigating your institution since December 7, 2023. The Committee has broad jurisdiction over postsecondary education, including its compliance with Title VI of the Civil Rights Act, campus safety concerns over disruptions to the learning environment, and the awarding of federal student aid under the Higher Education Act.
• The Committee on Oversight and Accountability is investigating the sources of funding and other support flowing to groups espousing pro-Hamas propaganda and engaged in antisemitic harassment and intimidation of students. The Committee on Oversight and Accountability is the principal oversight committee of the US House of Representatives and has broad authority to investigate “any matter” at “any time” under House Rule X.
• The Committee on Ways and Means has been investigating several universities since November 15, 2023, when the Committee held a hearing entitled From Ivory Towers to Dark Corners: Investigating the Nexus Between Antisemitism, Tax-Exempt Universities, and Terror Financing. The Committee followed the hearing with letters to those institutions on January 10, 202
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An EFL lesson about the current events in Palestine. It is intended to be for intermediate students who wish to increase their listening skills through a short lesson in power point.
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Personal development courses are widely available today, with each one promising life-changing outcomes. Tim Han’s Life Mastery Achievers (LMA) Course has drawn a lot of interest. In addition to offering my frank assessment of Success Insider’s LMA Course, this piece examines the course’s effects via a variety of Tim Han LMA course reviews and Success Insider comments.
Embracing GenAI - A Strategic ImperativePeter Windle
Artificial Intelligence (AI) technologies such as Generative AI, Image Generators and Large Language Models have had a dramatic impact on teaching, learning and assessment over the past 18 months. The most immediate threat AI posed was to Academic Integrity with Higher Education Institutes (HEIs) focusing their efforts on combating the use of GenAI in assessment. Guidelines were developed for staff and students, policies put in place too. Innovative educators have forged paths in the use of Generative AI for teaching, learning and assessments leading to pockets of transformation springing up across HEIs, often with little or no top-down guidance, support or direction.
This Gasta posits a strategic approach to integrating AI into HEIs to prepare staff, students and the curriculum for an evolving world and workplace. We will highlight the advantages of working with these technologies beyond the realm of teaching, learning and assessment by considering prompt engineering skills, industry impact, curriculum changes, and the need for staff upskilling. In contrast, not engaging strategically with Generative AI poses risks, including falling behind peers, missed opportunities and failing to ensure our graduates remain employable. The rapid evolution of AI technologies necessitates a proactive and strategic approach if we are to remain relevant.
Macroeconomics- Movie Location
This will be used as part of your Personal Professional Portfolio once graded.
Objective:
Prepare a presentation or a paper using research, basic comparative analysis, data organization and application of economic information. You will make an informed assessment of an economic climate outside of the United States to accomplish an entertainment industry objective.
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Biological screening of herbal drugs: Introduction and Need for
Phyto-Pharmacological Screening, New Strategies for evaluating
Natural Products, In vitro evaluation techniques for Antioxidants, Antimicrobial and Anticancer drugs. In vivo evaluation techniques
for Anti-inflammatory, Antiulcer, Anticancer, Wound healing, Antidiabetic, Hepatoprotective, Cardio protective, Diuretics and
Antifertility, Toxicity studies as per OECD guidelines
2. What is Drug?
Drug is an organic small molecule design to
bind, interact, and modulate the activity of
specific biological receptors.
3. Drug Designing
Drug design, often referred to as ration
al drugdesign or simply rational design,
is the inventive process of finding new m
edications based on the knowledge of a b
iological target.
4. Aims of Drug Design
Relation of
chemical
structure to
biological
activity.
Conduction of
structure
activity analysis
Prediction of
given molecule
bind to target .
5. STRUCTURE-BASED DRUG
DESIGN.
DEFINITION:
"It is the design and modification of a chemical str
ucture with the aim of identifying a compound suit
able for clinical testing, basically a drug candidat
e in medicinal chemistry studies”.
DESCRIPTION:
It is one of the first techniques to be used in drug design.
It has helped in the discovery process of new drugs.
6. METHODS:
1. Ligand based Drug Design Or Database Se
arching:
The first category is about “finding” ligands f
or a given receptor, which is usually referred
as database searching.
2. Receptor based Drug Design:
Second category is about “building” ligands,
which is usually referred as receptor- based
drug design.
8. DOCKING
• In the field of molecular modelin
g docking is a method which pre
dicts the preferred orientation o
f one molecule to a second when
bound to each other to form a st
able complex.
• Molecular docking is one of the
most frequently used methods in
structure based -designing due
to its ability to predict the bindi
ng-conformation of small molecu
le ligands to the appropriate tar
get binding site.
9. DOCKING METHADOLOGIES:
1.Rigid ligand and rigid receptor docking
When the ligand and receptor are both treated as ri
gid bodies, the search space is very limited, considerin
g only three translational and three rotational degree
s of freedom
2.Flexible ligand and rigid receptor docking
In that case both the ligand and receptor change th
eir conformations to form a minimum energy perfect-f
it complex. Thus the common approach, also a trade-of
f between accuracy and computational time, is treatin
g the ligand as flexible while the receptor is kept rigid
during docking.
10. 3. Utilizing rotamer libraries
Rotamer libraries include a set of side-chain
conformations which are usually determined
from statistical analysis of structural experi
mental data.
4. AutoDock
Adopt a simultaneous sample method to de
al with side chain flexibility. Several side ch
ains of the receptor can be selected by users
and simultaneously sampled with a ligand us
ing the same methods.
11. Theory of docking
Essentially, the aim of molecular docking is to give a pr
ediction of the ligand-receptor complex structure using
computation methods. Docking can be achieved throug
h two interrelated steps: first by sampling conformatio
ns of the ligand in the active site of the protein; then ra
nking these conformations via a scoring function.
12. SCORING
Each solution should be tested during structural
based drug designing to decide which is the most
promising, this is called as scoring.
13. SCORING TYPES
• FORCE FIELD SCORING:
Force fields are mainly used to compute the inte
raction energy between the protein and the ligan
d.
• EMPERICAL SCORING:
It is based on the descriptors that describe the b
inding event.
• KNOWLEDGE BASED SCORING:
It is based on the statistical analysis of interacti
ng atom pairs from protein–ligand complexes.
14. APPLICATION OF DOCKI
NG
Hit
identification
lead
optimization
Bioremediation
Used to predict pollutants that can be degraded
by enzymes
docking with a scoring function can be used to
quickly screen large databases of potential
drugs in silico to identify molecules that are
likely to bind to protein target of interest
Used to predict in where and in which relative
orientation a ligand binds to a protein.
15. USES OF DOCKING
Drug target
Protein ligand interactions
Better understand the machinery of life
Enzyme-inhibitor class
Antibody-antigen class
Protein therapies
Engineered protein enzymes
16. DE NOVO DRUG DESIGN
De novo means starting from the scratch or fresh,
or from very beginning.
PRINCIPLE:
• Assemble possible compound and evaluate their
quality.
• Searching sample space from novel structure wi
th drug like properties
17.
18. SUCCESSFUL CONTRIBUTIONS OF
SBDD
Example of application of SBDD was the
design of HIV-I protease inhibitor.
It is made up of 2 halves. It looks like a
butterfly.
Normally in symmetric molecules, both
halves have active sites to carry enzyme
job but in HIV-I protease, only one activ
e site is present in the center of both hal
ves.
By the help of SBDD, his active site is pl
ugged by a small molecule so that the en
zyme is shut down and stop the virus sp
read in the body.
19. EXAMPLES OF SBDD
Ritonavir is one of a class of anti-HIV drugs, whic
h is a protease inhibitor.
Indinavir is another example of very potent pepti
domimetic compound discovered using the eleme
nts of 3D structure and Structure Activity Relati
onship.