Kodi chemoinformatics ndi chiyani ndipo imathandizira bwanji kupeza mankhwala atsopano?

Kodi mumadziwa kuti kupeza mankhwala atsopano kumatenga pakati pa zaka 10 ndi 15 ndipo kumawononga mabiliyoni a madola? Kuchuluka kwa nthawi, ndalama, ndi mphamvu zomwe zimayikidwa ndi zazikulu, koma zonsezi zikusintha chifukwa cha maphunziro a sayansi otchedwa chemoinformatics.Zomwe zili komanso momwe zimathandizire kupeza mankhwala atsopanoYankho lake ndi losangalatsa monga momwe lilili zovuta, ndipo mu positi iyi tifotokoza m'njira yosavuta.

Kodi cheminformatics ndi chiyani? Kuphatikiza kosangalatsa kwa chemistry ndi sayansi yamakompyuta

Kuti mumvetsetse Kodi cheminformatics ndi chiyani?Tangoganizani kuti muyenera kupeza kiyi yapadera yomwe imatsegula loko yovuta kwambiri. Koma chinsinsicho chabisika pakati pa phiri la makiyi mabiliyoni khumi osiyanasiyana. Ndi ntchito yotani! Kodi mungalingalire kuchuluka kwa nthawi ndi mphamvu zomwe zingatenge kuti mufufuze pamanja ndikuyesa kiyi iliyonse imodzi ndi imodzi?

Inde, makampani opanga mankhwala akukumana ndi vuto lalikululi. Chotsekeracho chikuyimira puloteni yomwe imayambitsa matenda, ndipo chinsinsi chake ndi molekyulu yamankhwala yomwe ingasinthidwe kukhala mankhwala. Kwa zaka zambiri, Akatswiri agwiritsa ntchito machitidwe a 'manual' kuti apeze mankhwala atsopano, kuwononga nthaŵi, ndalama ndi khama lalikulu ndithu.

Kubwerera ku fanizoli, taganizirani kuti tsopano muli ndi a anzeru dongosolo Zimatha kutulutsa nthawi yomweyo makiyi asanu ndi anayi mwa khumi omwe sakukwanira. Dongosololi limakuthandizaninso kulosera kuti ndi makiyi ati omwe ali ndi mawonekedwe odalirika kwambiri, kuwasonkhanitsa, ndi kuwasandutsa m'magulu. Zabwino! Ndiko, kwenikweni, matsenga a Cheminformatics.

Kodi cheminformatics ndi chiyani? Malinga ndi portal PubMed, 'ndi gawo la teknoloji yaumisiri yomwe imayang'ana kwambiri kusonkhanitsa, kusunga, kusanthula, ndi kugwiritsira ntchito deta yamankhwala.' Chikhalidwe cha sayansi ichi amagwiritsa ntchito sayansi ya makompyuta ndi njira za sayansi ya data kuti athetse mavuto ovuta mu chemistryImayang'ana kwambiri pakupeza mankhwala, komanso imagwira ntchito m'magawo angapo (agrochemicals, chakudya, ndi zina).

Mizati iwiri yofunikira: Data ndi ma algorithms

Kuti timvetsetse momwe cheminformatics imagwirira ntchito, tiyenera kulankhula za zigawo zake ziwiri zofunika: data data, mbali imodzi, ndi ma algorithms ndi zitsanzo, mbali inayi. Zotsirizirazi zimagwiritsidwa ntchito pokonza deta yamankhwala ndipo motero kupeza mfundo zothandiza zomwe zimalola kukhathamiritsa kwa chitukuko cha mankhwala. Kuti muchite izi, ndikofunikira kuyika digito zonse zokhudzana ndi mankhwala omwe alipo.

Choncho zonse zimayamba ndi digito ya mamolekyuIzi zitha kuyimiridwa pakompyuta pogwiritsa ntchito mawonekedwe apadera (monga SMILES, InChI, kapena mafayilo a SDF) omwe kompyuta imatha kumvetsetsa ndikukonza. Inde, sitikulankhula za zojambula zosavuta: mafayilowa amasungira zambiri monga ma atomu, zomangira zawo, mawonekedwe awo amitundu itatu, magetsi a magetsi, katundu wakuthupi, ndi zina zotero.

• Mapangidwe amankhwala, omwe ali ndi mawonekedwe awo onse, abweretsedwa ku ndege ya digito, ndizotheka kugwiritsa ntchito zida zowerengera.
• Izi ndi zomwe cheminformatics ikunena: kugwiritsa ntchito data yamankhwala statistics, ndi kuphunzira kokha, luntha lochita kupanga, migodi ya data ndi njira zozindikiritsa mawonekedwe.
• Ma aligorivimu onsewa ndi zitsanzo zimafulumizitsa kwambiri kusanthula kwa deta yochuluka chotero, ndi cholinga chomaliza kupanga mankhwala.

Momwe cheminformatics imathandizira kupeza mankhwala atsopano

Kwenikweni, zomwe cheminformatics imachita ndi kukhathamiritsa gawo lililonse la njira yopezera mankhwala ndi chitukukoNdizofunikira kudziwa kuti njirayi ndi nthawi yayitali komanso yovuta yomwe ingatenge zaka 10 mpaka 15 ndikuwononga mabiliyoni a madola. Koma zambiri mwakuchita izi zakhala zophweka kwambiri chifukwa cha kuphatikizika kwa chemistry ndi sayansi yamakompyuta. Tiyeni tiwone momwe izi zimatheka kumayambiriro kwa chitukuko cha mankhwala:

Gawo 1: Kupeza ndi Kafukufuku

Kuti apange mankhwala, chinthu choyamba chimene asayansi amachita ndikufufuza chomwe chimayambitsa matenda. Pachifukwa chimenecho, Amazindikira chandamale kapena cholinga chachilengedwe (monga puloteni kapena jini) chomwe chingasinthidwe kuti chithandizire matendawa.. Pakadali pano, cheminformatics imathandizira kudziwa ngati chandamale ndi "choledzeretsa", ndiye kuti, ngati chili ndi bawuti (kubwerera ku fanizo loyambirira) momwe mungatchulire a lira (molekyulu) kuyesa kusintha.

Kuphatikiza apo, njira zopangira deta zimathandizanso kuzindikira ndi kupanga mamolekyu ofuna (magulu a makiyi) omwe amatha kulumikizana ndi chandamale. M'malo moyesa mwakuthupi mamiliyoni azinthu, a kuyang'ana kwenikweni m'ma database akuluakulu kuti adziwe omwe ali abwino kwambiri. Motero, zimene kale zinkatenga zaka ziwiri kapena zinayi tsopano zikukwaniritsidwa m’nthawi yochepa kwambiri komanso ndi ndalama zocheperako komanso khama.

Gawo 2: Preclinical phase

Mu gawo la preclinical, mankhwala omwe amalonjeza kwambiri omwe amazindikiridwa amatengedwa ndikuyesedwa mwamphamvu kuti awone ngati ali otetezeka komanso ogwira mtima. Maphunzirowa amachitidwa onse awiri mu m'galasi (pa maselo ndi minofu) monga mu vivo (mu zinyama). Koma, Chemoinformatics imalola kuti maphunziro onsewa ayesedwe mu silico, ndiye kuti, pa kompyuta, ndipo zotsatira zake zimakhala zofanana kwambiri ndi mayesero a labotale. Mwachilengedwe, izi zimapulumutsa chuma ndi nthawi, ndikupewa kupanga mazana amitundu yopanda ntchito.

Gawo 3: Magawo oyeserera azachipatala

Ngati maphunziro a preclinical apambana, mankhwalawa amapitilira kuyezetsa anthu. Zoonadi, chigawo choterechi chikhoza kukhala champhamvu kwambiri mu chubu choyesera kapena muyeso wa digito. Koma ngati thupi la munthu silikuyamwa, limakhala lapoizoni, kapena chiŵindi tachigwiritsa ntchito mofulumira kwambiri, kudzakhala kulephera kwa mankhwala. Choncho, asanayesedwe mwa anthu, m'pofunika kuchita a ADMET Properties Prediction Test, yomwe imayesa Adsorption, Distribution, Metabolism, Excretion and Toxicity wa chigawo m'thupi la munthu.

Mwamwayi, Mitundu ya Cheminformatics imathanso kuyesa zolosera za katundu wa ADMETIzi zitha kuchitika ngakhale musanayese nyamazo, kuti mupewe anthu omwe ali ndi vuto msanga. Apanso, kuchita zoyerekeza za digitozi kumachepetsa kuchuluka kwa mayeso olephera azachipatala, komanso kufunika kogwiritsa ntchito maphunziro oyeserera (ndi zotsatira zake).

Pomaliza, tawona m'mikwingwirima yayikulu chomwe chemoinformatics ndi momwe imathandizira kupeza mankhwala atsopano. The scalability wa chilango cha sayansi ichi ndi chachikulu., kotero kuti zotsatira zowonjezereka ndi zabwinoko zikuyembekezeredwa mtsogolo. Mwa kuphatikiza mphamvu ya chemistry ndi luntha lowerengera, chilengedwe chonse cha kuthekera chimatseguka pochiza matenda mwachangu, molondola, komanso mwachuma.