
lead finder

lead finder software anedi protein-ligand paraspara charyalanu roopondinchadaaniki oka ganana rasayana shaastra anuvartanam. ligand binding mariyu biological activity yokka parimaanaatmaka moolyaankanam kosam, molecular docking adhyayanaalalo softwarenu upayoginchavacchu. vyaktigata, vaanijyetara mariyu vidya viniyogadaarulaku software uchitam.
gurinchi.
lead finder software anedi protein-ligand complexela nirmaanam mariyu binding anubandhaanni anukarinchadaaniki oka samagra parishkaram. software protein nirmaanaala svayamchaalaka prosessing, adanapu khachitamaina protein-ligand docking mariyu ligand binding yokka uchita saktini lekkinchadam kalipistundi. asalu docking algorithm vegavantamaina gananala retunu andistundi, dheenini marinta vaegamgaa (virtual screening applicationla kosam) konchem nemmadigaa mariyu balamgaa sulabhamgaa sardubaatu cheyavachu, ayithe lead finderlo amalu cheyabadina pratyaekamaina scoring function lekkala yokka saatileni khachitatvanni andistundi. 
lead finder anedi aushadha aavishkaranalo palgonna ganana mariyu aushadha rasayana saastravettalu, silikoloni anubandha lakshanaala moolyaankanamlo palgonna aushadha saastravettalu mariyu toxicologistlu mariyu protein-ligand paraspara charyalu, enjaim specificity mariyu hetubaddhamaina enjaim design modalingpai panichestunna jeevarasaayana saastravettalu mariyu enjaimologistla avasaralanu teerchadaaniki uddesinchabadindi.
ligand docking saamarthyam mariyu lead finder saadhinchina binding shakti anchanaalu docking algorithm mariyu protein-ligand paraspara charyala yokka adanapu khachitamaina praatinidhyam kaaranamgaa unnaayi.
docking algorithm.
ganita drukkonam nundi ligand docking anedi protein-ligand binding yokka uchita saktini vivarinche bahumitiya uparitalampai prapancha kaneesa shodhananu suuchistumdi. ligandlu 15-20 degreela varaku swechhanu kaligi untaayi (swechchagaa tippagalige bandhaalu) mariyu shakti uparitalam yokka sanklishta swabhaavam kaligi untaayi, prapancha vaanchaneeya shodhana saadhaaranamgaa parishkarinchani shaastreeya panini suuchistumdi. gananaparamgaa savaluga unna eee samasyanu parishkarinchadaaniki, lead finder janyu algorithm shodhana, sthaanika optimisation vidhanalu mariyu shodhana samayamlo utpatti cheyabadina gnaanaanni telivigaa dopidi cheyadam vanti vaatini militam chestu oka pratyaekamaina vidhananni vartimpajestaadu. vividha optimisation vyuuhaala hetubaddhamaina kalayika ligand yokka faze space yokka mutaka sampling mariyu aasaajanaka parishkarala merugudala paramgaa lead findernu samarthavantamgaa chestundi.
scoring function.
lead finder scoring functionlo amalu cheyabadina protein-ligand paraspara charyala yokka adanapu khachitamaina praatinidhyam vijayavantamaina ligand docking yokka rendava (docking algorithamtho paatu) bhaagam. lead finder scoring function anedi semee-empiric molecular mechanical functionalpy aadharapadi untundi, idhi vividha rakaala molecular interactionlaku spashtamgaa kaaranamavutundi. vyaktigata shakti sahakaralu nirdishta prayojanaalaku saripoyela anubhavika gunakaalato kolavabadatayi khachitamaina binding shakti anchanaalu, dock cheyabadina ligand bhangimala yokka saraina shakti-ranking, virtual screening prayogaala samayamlo kriyaaseela mariyu kriyaarahita sammelanaala saraina rank-arder. eee kaaranaala valla, oke shakti sahakaram aadhaaramgaa moodu vibhina rakaala scoring vidhulu conny shakti-scaling gunakaala yokka vividha samitulanu lead finder upayogistaaru.
docking vijayala raetu.
docking vijaya raetu anedi pdb nundi sekarinchina protein-ligand complexela samiti kosam sarigga duck cheyabadina ligandla saatamgaa benchmark cheyabadindi (dheeni kosam reference ligand coordinatela nundi 2 rmsd lopala top-score chesina bhangima). prastuta docking vijaya raetu kolatala kosam 407 protein-ligand complexela samitini upayoginchaaru. flex, glide ess pii, glide expi, goaled, ligandfit, molduck, surflex vanti docking prograamla yokka asalu benchmarking adhyayanaalalo upayoginche test setla nundi eee complexela samitini kalapabadindi.
binding shakti anchanaala khachitatvam.
protein-ligand binding yokka uchita saktini anchanaa vaeyadaaniki lead finder yokka saamarthyam 330 vibhina protein-ligand complexela samitiki vyatiraekamgaa benchmark cheyabadindi, idhi prastutam atuvanti rakamaina atyanta vistrutamaina benchmarking adhyayanam. lead finder binding energy prediction (rmsd = 1.5 kilocallery/moll) yokka pratyaekamaina khachitatvanni adhika vegamtho (sagatuna prati sammelanaaniki oka sekanu kante takkuva) kalipi pradarsinchaaru.

