Sunday, 22 July 2018

Molecular fingerprint

«Molecular fingerprints are a way of encoding the structure of a molecule. The most common type of fingerprint is a series of binary digits (bits) that represent the presence or absence of particular substructures in the molecule. Comparing fingerprints allows you to determine the similarity between two molecules, to find matches to a query substructure, etc. [1]». «Fingerprints are a very abstract representation of certain structural features of a molecule [2]». «The similarity-based virtual screening (a kind of ligand-based virtual screening) assumes that all compounds in a database that are similar to a query compound have similar biological activity. (...). To achieve high efficacy of similarity-based screening of databases containing millions of compounds, molecular structures are usually represented by molecular screens (structural keys) or by fixed-size or variable-size molecular fingerprints. Molecular screens and fingerprints can contain both 2D- and 3D-information [3]». «Molecular fingerprints encode properties of small molecules and assess their similarities computationally through bit string comparisons. Based on the similarity to a biologically active template, molecular fingerprint methods allow for identifying additional compounds with a higher chance of displaying similar biological activities against the same target – a process commonly referred to as virtual screening [4]». It is «a unique pattern indicating the presence of a particular molecule, based on specialized analytic techniques such as mass- or x-ray-spectroscopy, used to identify a pollutant, drug, contaminant, or other chemical in a test sample [5].»
Example [6]:
 Bibliographic references:
[1] 1. Molecular fingerprints and similarity searching — Open Babel v2.3.1 documentation. Openbabel.org. https://openbabel.org/docs/dev/Fingerprints/intro.html. Published 2011. Accessed July 22, 2018.
[2] 2. Daylight Theory: Fingerprints. Daylight.com. http://www.daylight.com/dayhtml/doc/theory/theory.finger.html. Published 2007. Accessed July 22, 2018.
[3] Chemical similarity. En.wikipedia.org. https://en.wikipedia.org/wiki/Chemical_similarity. Published 2018. Accessed July 22, 2018.
[4] Muegge I, Mukherjee P. An overview of molecular fingerprint similarity search in virtual screening. Expert Opin Drug Discov. 2016;11(2):137-48. Available at: https://doi.org/10.1517/17460441.2016.1117070.
[5] Chemical fingerprint dictionary definition | chemical fingerprint defined. Yourdictionary.com. http://www.yourdictionary.com/chemical-fingerprint. Published 2018. Accessed July 22, 2018.

[6] Luo W, Chan KC. Discovering patterns in drug-protein interactions based on their fingerprints. BMC Bioinformatics. 2012 Jun 11;13 Suppl 9:S4. Available at: https://doi.org/10.1186/1471-2105-13-S9-S4.

4 comments:

  1. Believe me I have used Dr Aziba herbal Medicine cure remedy for 2 WEEKS now. So far, it has cured my HERPES, eliminated my COLD SORE, improved energy and metabolism, in the morning I feel recharged and I no longer feel sleepy after a meal. As for the scent, it does smell like motor oil but I chase it down with 100% Herbal medicine from Dr Aziba. twice a day AFTER a meal. I also experienced vivid dreams for about 5 days now it’s diminishing to during the first 2 or 3 hours of sleep . contact Dr Aziba: EMAIL: priestazibasolutioncenter@gmail.com or whatsapp +2348100368288 and He also have herbs medicine to cure some popular diseases....
    Some other disease disturbing your health get connected with Dr Aziba for the herbal cure

    ReplyDelete
  2. Hello views join my to appreciate Dr. Ajayi for the great work he did for me, that have be my happiest day in my life this true life story you should pickup a point. I have been diagnose of herpes virus for years,I’ve lost all hope and that there is no cure and I have been taken medicine to sustain myself till I got to know about Dr. Ajayi through a friend who he cured of herpes. I contacted him and he sent me his herbal remedy which I took as he directed me to do for some days and I went to the hospital after consuming his Herbal medicine and I was confirmed herpes Negative after years of pains and suffering , it is indeed a miracle, Dr. Ajayi is a great man, I have heard so much about how he has help lot of people, if you have any issue you can contact him for help.via email him on. ajayiherbalhome@gmail.com  you can as well call his mobile number or add him on whatsapp +2348154724883..

    ReplyDelete
  3. God bless Dr. USELU for his marvelous work in my life, I was diagnosed of HERPES SIMPLEX VIRUS since 2018 and I was taking my medications, I wasn't satisfied i needed to get the HERPES out of my system, I searched about some possible cure for HERPES i saw a comment about Dr. USELU , how he cured HERPES with his herbal medicine, I contacted him and he guided me. I asked for solutions, he started the remedy for my health, he sent me the medicine within 3 days. I took the medicine as prescribed by him and 2 weeks later i was cured from HERPES contact him via email (dr.uselucaregiver@gmail.com) once again thanks to you Dr. USELU cure the flowing virus, contact his email or add him on whatsapp (+2349019328641) cancer cure
    diabetes cure
    ringing ear
    herpes cure
    warts cure
    HPV cure
    HIV cure
    get your ex back
    pregnancy herbal medicine
    Hepatitis    

    ReplyDelete
  4. Do You Need A Powerful Africa Native Doctor? I Mean A Spiritual Herbalist
    With Great Spirit Connected To Ancestors. Call or WhatsApp +2349058774809 Dr Obodubu Monday Is A High Voodoo Priest Master. He is a Spell Caster, Native
    Doctor, Spiritual Herbalist, Powerful Sickle cell Healer, Spiritual
    Astrologer, Psychic Reader, Multi Guru, Witch Doctor, Priest Of Africa
    Money Ritual.
    Have You Been To Native Doctor to Native Doctor Without Any Solution To
    Your Problems Or Rather Add To it? Have You Been To Place To Place In View
    Of A Powerful Native Doctor That Can Solve All Your Predicament, You Must
    Understand That There Is A Native Doctor That Supersede All Native Doctor
    Among All Native Doctor, If You Are In Search Of A Powerful Native Doctor
    With Great Spiritual Powers, Then You Must Be In Search Of A Native Doctor
    That Derives Power From The Marine World. That Is The Spirituality Of The
    Greatest Africa Native Doctor Obodubu.
    Dr Obodubu Is Recognized All Over The World Of Marine Kingdom, As One
    Of The Top Fortunate And Most Powerful Native Doctor Of Charms Casts From
    The Beginning Of His Ancestors ship Until Now Dr who lives Strong
    Among All Other Native Doctors, There Have Never Been Any Form Of
    Impossibility Beyond The Control Of Dr Obodubu. It Doesn't Matter The
    Distance Of The Person With The Problems Or Situation, All You Have To Do
    Is Believe
    In The Native Obodubu charms Casts That Works, He Always
    Warns Never To Get His Charms Casts If You Do Not Believe Or Unable To
    Follow His Instruction.
    It Is The Assignment Of The Native Doctor Obodubu To Offer
    Services To Those In Need Of Spiritual Assistance Not Minding The Gravity
    Of Your Situations Or Distance As Long As Water, Sea, Ocean, Lake, River
    Sand etc. Are Near You, Then Your Problems Of Life Would Be Controlled
    Under Your Foot.
    If You Need Any Spiritual Help On Any of These:
    Get Your Lover Back
    Fruit Of The Womb
    Fibroid
    Business Boom
    Financial Breakthrough
    Get Rich Without Ritual WhatsApp +2349058774809
    Do As I Say
    Bad Dream
    Promise And Fail
    Epilepsy
    Spiritual Attack
    Land/Court Case
    Mental Disorder
    Political Appointment
    Visa Approval
    Cancer
    Examination Success
    Spend And Get Back
    Good Luck
    Natural Health
    Hypertension
    Diabesity (Diabetic+Obesity
    Stroke
    Sickle Cell
    Impotency
    Win Court Case
    Promotion At Work
    Commanding Tone
    Protection Ring
    Marriage Success
    Love Ring
    Favour Ring
    Recover Lost Glory
    Spiritual Power For Men Of God
    Travel Success Ring
    Job Success
    Lotto/Pool Win And Many More.
    Make Haste To Call or WhatsApp Dr Obodubu Monday +2349058774809. Or Mail Him to
    babadoctorobodubuspiritualhome@gmail.com For Spiritual Problem Today And
    You Will Surely
    Get Solution To All Your Predicament.
    Email: babadoctorobodubuspiritualhome@gmail.com

    ReplyDelete