The document summarizes the rules for SMILES (Simplified Molecular Input Line Entry System) notation. It discusses 6 rules: 1) atom specifications including element symbols, isotopes, charges, and implicit hydrogens, 2) bond specifications such as single, double, triple, and aromatic bonds, 3) branching denoted with parentheses, 4) ring closures using bond numbers, 5) disconnections represented by a period, and 6) isomerism including isotopes, double bond orientations, stereochemistry, and atom mapping in reactions. SMILES provides a systematic way to represent molecular structures and reactions through a grammar of symbols and notation following these six rules.
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
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
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.
Ab Initio Protein Structure Prediction is a method to determine the tertiary structure of protein in the absence of experimentally solved structure of a similar/homologous protein. This method builds protein structure guided by energy function.
I had prepared this presentation for an internal project during my masters degree course.
Presentation delivered at Lehigh University (Bethlehem, PA) on Friday, April 26, 2019.
This presentation begins with discussing the history of the cheminformatics field. In addition, it also discusses a question "what makes cheminformatics different from bioinformatics?" (by comparing the ways in which molecules are described and compared in the two fields).
HERE IN THIS PRESENTATION HY HOMOLOGY MODELING IS EXPLAIN , WITH EXAMPLES OF PROTEIN PRIMARY AND SECONDARY, SHOWING THE IMAGES FORM WHICH MAKES EASY TO UNDERSTAND
Image result for homology modeling
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 (the "template").
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.
Ab Initio Protein Structure Prediction is a method to determine the tertiary structure of protein in the absence of experimentally solved structure of a similar/homologous protein. This method builds protein structure guided by energy function.
I had prepared this presentation for an internal project during my masters degree course.
Presentation delivered at Lehigh University (Bethlehem, PA) on Friday, April 26, 2019.
This presentation begins with discussing the history of the cheminformatics field. In addition, it also discusses a question "what makes cheminformatics different from bioinformatics?" (by comparing the ways in which molecules are described and compared in the two fields).
HERE IN THIS PRESENTATION HY HOMOLOGY MODELING IS EXPLAIN , WITH EXAMPLES OF PROTEIN PRIMARY AND SECONDARY, SHOWING THE IMAGES FORM WHICH MAKES EASY TO UNDERSTAND
Image result for homology modeling
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 (the "template").
Everyone loves to smile. Or, at least, everyone should! Whether it’s a young child scoffing sweets, or an elderly relative remembering the golden oldies, everybody does it. However, smiling isn’t just a expression of joy – it’s also a cognitive reflex to positive aspects of life that release endorphins, dopamine and serotonin – making you feel physically better! Happiness makes you smile, and smiling makes you happier – it’s a positive feedback loop that just keeps on giving! Take a look at what smiling really means to you and those around you.
Attacking the TEKS: Focus on Atomic Theory presented by Jane Smith, ACT2 2010
This session will expose you to the new TEKS and College Readiness Standards. Ideas for sequencing and planning the unit will be shared along with tips for appropriate demos, labs, and assessments. The intended audience is for teachers with 3 or less years of experience or anyone who wants to delve deeper into the new standards.
contain all information about chemical bonds and its types and is in very easy language and easy to understand . specially made 11th and 12th medical as well as non medical students. it will surely help students in making their clear and strong. ALL THE BEST !!!!!
The slide shows a full gist of reading different types of data in R thanks to coursera it was much comprehensive and i made some additional changes too.
2024.06.01 Introducing a competency framework for languag learning materials ...Sandy Millin
http://sandymillin.wordpress.com/iateflwebinar2024
Published classroom materials form the basis of syllabuses, drive teacher professional development, and have a potentially huge influence on learners, teachers and education systems. All teachers also create their own materials, whether a few sentences on a blackboard, a highly-structured fully-realised online course, or anything in between. Despite this, the knowledge and skills needed to create effective language learning materials are rarely part of teacher training, and are mostly learnt by trial and error.
Knowledge and skills frameworks, generally called competency frameworks, for ELT teachers, trainers and managers have existed for a few years now. However, until I created one for my MA dissertation, there wasn’t one drawing together what we need to know and do to be able to effectively produce language learning materials.
This webinar will introduce you to my framework, highlighting the key competencies I identified from my research. It will also show how anybody involved in language teaching (any language, not just English!), teacher training, managing schools or developing language learning materials can benefit from using the framework.
Francesca Gottschalk - How can education support child empowerment.pptxEduSkills OECD
Francesca Gottschalk from the OECD’s Centre for Educational Research and Innovation presents at the Ask an Expert Webinar: How can education support child empowerment?
Synthetic Fiber Construction in lab .pptxPavel ( NSTU)
Synthetic fiber production is a fascinating and complex field that blends chemistry, engineering, and environmental science. By understanding these aspects, students can gain a comprehensive view of synthetic fiber production, its impact on society and the environment, and the potential for future innovations. Synthetic fibers play a crucial role in modern society, impacting various aspects of daily life, industry, and the environment. ynthetic fibers are integral to modern life, offering a range of benefits from cost-effectiveness and versatility to innovative applications and performance characteristics. While they pose environmental challenges, ongoing research and development aim to create more sustainable and eco-friendly alternatives. Understanding the importance of synthetic fibers helps in appreciating their role in the economy, industry, and daily life, while also emphasizing the need for sustainable practices and innovation.
Operation “Blue Star” is the only event in the history of Independent India where the state went into war with its own people. Even after about 40 years it is not clear if it was culmination of states anger over people of the region, a political game of power or start of dictatorial chapter in the democratic setup.
The people of Punjab felt alienated from main stream due to denial of their just demands during a long democratic struggle since independence. As it happen all over the word, it led to militant struggle with great loss of lives of military, police and civilian personnel. Killing of Indira Gandhi and massacre of innocent Sikhs in Delhi and other India cities was also associated with this movement.
Safalta Digital marketing institute in Noida, provide complete applications that encompass a huge range of virtual advertising and marketing additives, which includes search engine optimization, virtual communication advertising, pay-per-click on marketing, content material advertising, internet analytics, and greater. These university courses are designed for students who possess a comprehensive understanding of virtual marketing strategies and attributes.Safalta Digital Marketing Institute in Noida is a first choice for young individuals or students who are looking to start their careers in the field of digital advertising. The institute gives specialized courses designed and certification.
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Exploiting Artificial Intelligence for Empowering Researchers and Faculty, In...Dr. Vinod Kumar Kanvaria
Exploiting Artificial Intelligence for Empowering Researchers and Faculty,
International FDP on Fundamentals of Research in Social Sciences
at Integral University, Lucknow, 06.06.2024
By Dr. Vinod Kumar Kanvaria
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. There are six generic SMILES encoding rules, corresponding to
specification of atoms, bonds, branches, ring closures, and
disconnections and isomerism.
SMILES RULES
3. Basics of SMILES
• SMILES specifically represents a valence model of a molecule, not a
computer data structure, a mathematical abstraction, or an “actual
substance”.
• The function of SMILES is to clearly represent a particular valence
model, not dictate which one should be used. For example one chemist
might represent nitromethane as C[ N+](=O)[O-] with a nitrogen of valence
4 in a charge-separated structure whereas another might represent it as
CN(=O)=O with a neutral five-valent nitrogen. Both of them are correct.
QUIZ : Is this a correct SMILES for nitormethane CN([O])[O]?
• SMILES represents a chemist’s model of molecules, not a computer
scientist’s model of a chemical data structures.
• SMILES grammar is such that it may be canonicalized, i.e., among all
possible valid SMILES for a given molecule or reaction, a single, canonical
(unique)
4. 1. Atom Specifications
• The SMILES atom specification sublanguage represents the atomic
properties: element identity, isotope, formal charge, and implicit hydrogen
count.
• Elements in the "organic subset" B, C, N, O, P, S, F, Cl, Br, and I may be
written without brackets if the number of attached hydrogens conforms to
the lowest normal valence consistent with explicit bonds. "Lowest normal
valences" are B (3), C (4), N (3,5), O (2), P (3,5), S (2,4,6), and 1 for the
halogens.
• Atoms in aromatic rings are specified by lower case letters, e.g., aliphatic
carbon is represented by the capital letter C, aromatic carbon by lower case
c.
• The symbol ‘*’ (“star” or “asterisk”) is treated by SMILES as a valid atomic
symbol meaning “unspecified atomic number” and is represented as an
atom of atomic number zero.
5. Examples of Atom specifications
Structure SMILES Name Remarks
S [S] Elemental sulfur Defaults inside brackets: mass
unspecified, charge 0, hcount 0.
Au [Au] Elemental gold Second character of two-character
symbols is lower case
PH3 P Phosphine Lowest normal valence of phosphorus is
3
OH- [OH-] or
[OH-1]
Hydroxide anion If charge value is missing, 1 is
assumed. i.e., ‘+’ is equivalent to
‘+1’ and ‘-’ is equivalent to ‘-1’.
Fe2+ [Fe2+] or
Fe[++]
Iron(II) cation Charge sign may be repeated or have a
signed value, e.g., ‘+-t’is
equivalent to ‘+2’.
235U [235U] Uranium-235 A leading integer represents a
specified atomic mass
H2S S Hydrogen sulfide Lowest normal valence of sulfur is 2.
6. 2. Bond Specifications
• Single, double, triple, and aromatic bonds are represented in SMILES
by the symbols -, =, #, and :, respectively. Adjacent atoms without an
intervening symbol are connected by a valence-dictated bond
(typically a single or aromatic bond). “-” (single) and “:” (aromatic)
bond symbols may always be omitted on input.
• There is no “preferred’ or “correct” ordering in SMILES, e.g. CCO and
OCC are equally valid SMILES for ethanol.
SMILES Name Emp Formula
cc Ethane (CH3CH3)
C=C Ethene (CH2=CH2)
C#N Hydrogen Cyanide HCN
CCO Ethanol CH3CH2OH
7. 3.Branching
Structure SMILES Name
CC( C)C( =O)O Isobutyric acid
FC(F)F or C(F)(F)F Fluroform
?? Perchlorate anion
Branches are specified in SMILES by enclosing them in parentheses, which
may be nested or stacked. First three rules (atoms, bonds, branching) allow
specification of any non-cyclic molecule
8. 4. Ring Specifications
Taken from Handbook of Cheminformatics J.Gasteiger
A useful way of thinking about SMILES ring specification is as follows. There is
a graph theorem that says, “There is always a way of breaking one bond per ring in
a connected molecule which leaves you with a still-connected but acyclic molecule.’’
(Actually, graph theoreticians talk about “graphs” instead of ‘‘molecules’’and “edges”
instead of “bonds”, but if they thought about chemistry, that is how
they might say it.) Pick one bond in each ring in this way, numbering them in any
order. Break the numbered bonds, appending the bond number to the atoms on
the ends of the bonds so broken.
10. 5. Disconnections
• The ‘. ‘ (“period” or “dot”) is used in SMILES to represent
disconnections. In terms of the valence model being
represented, the dot literally represents a bond of formal
order zero: the atoms on either side of the dot are explicitly
not bonded to each other.
• It is often a surprise to SMILES-parser implementers that
c1cc([O-].[Na+])ccc1 is a valid synonym for[Na+].[O-
]c1ccccc1.Because bonds can be specified with “ring closures”,
not all SMILES which contain dots are disconnected nor are all
SMILES which contain ring closures cyclic. Although somewhat
perverse, C1.02.Cl2 is a valid SMILES for ethanol.
11. Isomersim
• SMILES provides for four types of specification which are so
important to the molecular model that they are included even
though they are outside the valence model. They are: isotopism,
orientation about double bonds, stereo specification, and (for
reactions) reactant-product atom mapping. These are
collectively known as “isomeric SMILES”.
Check
http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html