Yintoni i-chemoinformatics kwaye inceda njani ekufumaneni amachiza amatsha?

Ubusazi ukuba ukufumana ichiza elitsha kuthatha phakathi kwe-10 kunye ne-15 iminyaka kwaye kubiza iibhiliyoni zeedola? Isixa sexesha, imali, kunye nomzamo otyalwe imali mkhulu, kodwa yonke loo nto iyatshintsha ngenxa yoqeqesho lwezenzululwazi olubizwa ngokuba yichemoinformatics.Yintoni kwaye inceda njani ekufumaneni amachiza amatshaImpendulo inomdla njengoko inzima, kwaye kule posi siza kuyicacisa ngendlela elula.

Yintoni i-cheminformatics? Ukudityaniswa okumnandi kwekhemistri kunye nesayensi yekhompyuter

Ukuqonda Yintoni i-cheminformatics?Khawucinge ukuba kufuneka ufumane isitshixo esisodwa esivula isitshixo esinzima kakhulu. Kodwa isitshixo sifihlwe phakathi kwentaba yeebhiliyoni ezilishumi zezitshixo ezahlukeneyo. Onjani wona umsebenzi! Ngaba unokuthelekelela ukuba lingakanani ixesha kunye nomzamo obuya kuthatha ukukhangela ngesandla kwaye uzame iqhosha ngalinye ngalinye?

Ewe, ishishini lamayeza lijongene nalo mngeni mkhulu. Isitshixo simele iprotheni ebangela isifo, kwaye isitshixo yimolekyuli yemichiza enokuguqulwa ibe lichiza. Kangangamashumi eminyaka, Iingcali zisebenzise iinkqubo 'zezandla' ukufumana ichiza ngalinye elitsha, ukuchitha ixesha elininzi ngokwenene, imali kunye nomgudu.

Ukubuyela kumzekeliso, cinga ukuba ngoku unayo inkqubo smart Iyakwazi ukulawula ngoko nangoko ezisithoba kwezilishumi izitshixo ezingahambelaniyo. Inkqubo ikwakunceda ukuba uqikelele ukuba zeziphi izitshixo ezinesimo esithembisayo, uziqokelele, kwaye uzihlele ngokwezithungu. Kakhulu! Oko, ngokwenene, umlingo weCheminformatics.

Yintoni i-cheminformatics? Ngokutsho portal I-PubMed, 'yinkalo yeteknoloji yolwazi egxile ekuqokeleleni, ukugcinwa, ukuhlalutya, kunye nokuguqulwa kwedatha yeekhemikhali.' Olu qeqesho lwenzululwazi isebenzisa isayensi yekhompyuter kunye nobuchule besayensi yedatha ukusombulula iingxaki ezinzima kwikhemistriIjolise ikakhulu ekufumaneni iziyobisi, kodwa ikwanezicelo kumacandelo amaninzi (agrochemicals, ukutya, njl.).

Iintsika ezimbini ezisisiseko: Idatha kunye ne-Algorithms

Ukuqonda indlela i-cheminformatics esebenza ngayo, kufuneka sithethe malunga neenxalenye zayo ezimbini ezibalulekileyo: idatha yemichiza, kwelinye icala, kunye ne algorithms kunye neemodeli, kwelinye icala. Ezi zamva zisetyenziselwa ukusetyenzwa kwedatha yeekhemikhali kwaye ngaloo ndlela kufumaneke ulwazi oluluncedo oluvumela ukuphuculwa kophuhliso lwamachiza. Ukwenza oku, okokuqala kuyimfuneko ukwenza idijithali yonke idatha enxulumene nekhompawundi nganye ekhoyo yeekhemikhali.

Ngoko yonke into iqala nge i-digitization yeemolekyuliEzi zinokubonakaliswa ngedijithali kusetyenziswa iifomati ezikhethekileyo (ezifana ne-SMILES, i-InChI, okanye iifayile zeSDF) ezinokuthi ikhompyutha iqonde kwaye iqhubeke. Kakade ke, asithethi ngemizobo elula: ezi fayile zifakela ulwazi olufana ne-athomu, iibhondi zazo, isakhiwo sazo-ntathu, intlawulo yombane, iipropati ezibonakalayo, njl.

• Emva kokuba iikhompawundi zeekhemikhali, kunye nazo zonke iimpawu zazo, ziziswe kwinqwelomoya yedijithali, kunokwenzeka ukusebenzisa izixhobo zokubala kubo.
• Yile nto i-cheminformatics malunga nayo: ukusebenzisa idatha yeekhemikhali izibalo, i ukufunda ngomatshini, ubukrelekrele bokwenziwa, ukuchithwa kwedatha kunye neendlela zokuqaphela iipatheni.
• Zonke ezi algorithms kunye neemodeli zikhawuleza kakhulu uhlalutyo lwedatha enkulu kangaka, ngenjongo yokugqibela yokuphuhlisa amachiza.

Indlela i-cheminformatics inceda ngayo ekufumaneni amachiza amatsha

Ngokusisiseko, yintoni eyenziwa yi-cheminformatics ukwandisa lonke inqanaba lokufunyanwa kwechiza kunye nenkqubo yophuhlisoKuyaphawuleka ukuba le nkqubo ngumjikelo omde kwaye onzima onokuthatha iminyaka eyi-10 ukuya kwe-15 kwaye ixabisa iibhiliyoni zeedola. Kodwa uninzi lwalo mzamo lwenziwe lula kakhulu ngenxa yokudityaniswa kwekhemistri kunye nesayensi yekhompyuter. Makhe sijonge ukuba oku kunokwenzeka njani kumanqanaba okuqala ophuhliso lwamachiza:

Inqanaba 1: Ukufunyanwa kunye noPhando

Ukwenza ichiza, into yokuqala eyenziwa zizazinzulu kukuphanda ukuba yintoni ebangela isifo. Ngaloo nto, Bachonga i-biological target okanye injongo (efana neprotheni okanye i-gene) enokuguqulwa ukunyanga isifo.. Ngeli xesha, i-cheminformatics inceda ukwazi ukuba ithagethi "inokunxila", oko kukuthi, ukuba ine ibholithi (ebuyela kwisifaniso sokuqala) apho kuza kwazisa a lila (imolekyuli) ukuzama ukuyilungisa.

Ukongeza, iindlela zokucwangcisa idatha nazo zinceda chonga kwaye wenze iimolekyuli zomgqatswa (iintlanti zezitshixo) ezinokusebenzisana noko kujoliswe kuko. Endaweni yokuvavanya ngokwasemzimbeni izigidi zeekhompawundi, a ukuhlolwa kwenyani koovimba beenkcukacha ezinkulu ukuchonga abona bagqatswa babalaseleyo. Ngaloo ndlela, oko kwakuthabatha iminyaka emibini ukuya kwemine ngoku kufezwa ngexesha elincinane kakhulu nangotyalo-mali oluncinane lwemali nomgudu.

Inqanaba 2: Isigaba sangaphambi kweklinikhi

Kwinqanaba langaphambi kweklinikhi, ezona khompawundi zithembisayo ezichongiweyo ziyathathwa kwaye zifundwe ngokungqongqo ukuvavanya ukhuseleko kunye nokusebenza kwazo. Ezi zifundo zidla ngokuqhutywa zombini in vitro (kwiiseli kunye nezicubu) njenge kwi vivo (kwizilwanyana). Kodwa, I-Chemoinformatics ivumela zonke ezi zifundo ukuba zenziwe kwi-silico, oko kukuthi, kwikhompyuter, kunye neziphumo ezifanayo kakhulu novavanyo lwaselabhoratri. Ngokwendalo, oku konga izixhobo kunye nexesha, kwaye kunqanda ukudibanisa amakhulu eenguqu ezingenamsebenzi.

Inqanaba 3: Amanqanaba olingo lwezonyango

Ukuba amaphononongo aphambi kweklinikhi aphumelele, ikhompawundi iqhubela phambili kuvavanyo lomntu. Ngokuqinisekileyo, i-compound enjalo inokuba namandla kakhulu kwi-tube yokuvavanya okanye kwi-simulation yedijithali. Kodwa ukuba umzimba womntu awuwufunxi, unetyhefu, okanye isibindi siwusebenzisa ngokukhawuleza kakhulu, oko kuya kuba kukungasebenzi kweziyobisi. Ke ngoko, phambi kovavanyo ebantwini, kuyafuneka ukuba kwenziwe a UVavanyo lwePropathi ye-ADMET yokuQikelela, olulinganisa i-Adsorption, ukusabalalisa, i-Metabolism, i-Excretion kunye ne-Toxicity kwi-compound emzimbeni womntu.

Ngethamsanqa Iimodeli zeCheminformatics zinokuqhuba iimvavanyo zokuqikelela ipropathi ye-ADMETOku kunokwenziwa nangaphambi kokuvavanya ikhompawundi kwizilwanyana, ukuze kuthintelwe abaviwa abanengxaki kwangethuba. Kwakhona, ukwenza ezi zifaniso zedijithali kunciphisa inani leemvavanyo zeklinikhi ezingaphumelelanga, kunye nesidingo sokusebenzisa izifundo zovavanyo (kunye nesiphumo sokuziphatha).

Ukuqukumbela, sibonile kwimivumbo ebanzi ukuba yintoni i-chemoinformatics kunye nendlela enceda ngayo ukufumana amachiza amatsha. Ubunzima bolu qeqesho lwezenzululwazi mkhulu kakhulu., ngoko ke kulindeleke iziphumo ezingakumbi nezingcono kwixesha elizayo. Ngokudibanisa amandla ekhemistri kunye nobukrelekrele bokubala, indalo yonke yamathuba ivula ukunyanga izifo ngokukhawuleza, ngokuchanekileyo nangokwezoqoqosho.