pramukh khojkarta

leed finder software protein-ligand antahkriyaon key modeling key liye ack computational rasayan vigyaan anuprayog haye. software kaa upayog aanvik docking adhyayanon mein, ligand binding aur javic gatividhi key matratmak mulyankan key liye kiya jaa sakata haye. vyaktigat, gair-vaanijyik aur shaikshanik upayogkartaon key liye software muft haye.
key baare mein.
leed finder software protein-ligand parisaron kii sanrachana aur bandhan sambandh kaa anukaran karane key liye ack ekikrit samadhan haye. software protein sanrachanaon key swachaalit prasanskaran, atirikt sateek protein-ligand docking aur ligand binding kii mukt oorjaa kii ganana koo jodata haye. mool docking algorithm gananaon kii ack tej darr pradaan kartaa haye, jise aasaani seey adhik teji seey (aabhaasi screening anuprayogon key liye) thodaa adhik dheema aur majboot kiya jaa sakata haye, jabaki leed finder mein lagu advitiya scoring kaary gananaon kii atulaniya sateekta pradaan kartaa haye. 
leed finder kaa uddeshya dawa kii khoj mein shamil computational aur aushadhiya rasaayanagyon, silica mein admate gunon key mulyankan mein shamil pharmacologist aur vishavigyaani, aur protein-ligand interaction, enzyme vishishtata aur tarksangat enzyme design key modeling parr kaam karane vaale jaiv rasaayanagya aur enzymologist kii aavashyaktaon koo puuraa karna haye.
ligand docking kii dakshata aur leed finder dwara praapt binding oorjaa anuman docking algorithm aur protein-ligand antahkriyaon key atirikt parishuddhata pratinidhitva key kaaran hain.
docking algorithm.
ganitiya drishtikon seey ligand docking bahuayami satah parr vaishvik nyuntam khoj kaa pratinidhitva kartaa haye joe protein-ligand bandhan kii mukt oorjaa kaa varnan kartaa haye. ligand mein swatantrata kii degree (swatantra roop seey ghoomane yogya bandhan) aur oorjaa satah kii jatil prakriti key saath, vaishvik ishtatam khoj aam taur parr ack ansuljhe vaigyaanik kaary kaa pratinidhitva karati haye. iss computational roop seey chunautipurna samasya seey nipatane key liye, leed finder aanuvanshik algorithm khoj, sthaaniya anukoolan prakriyaon aur khoj key dauran utpann gyaan key ack smart dohan key sanyojan seey ack advitiya drishtikon lagu kartaa haye. vibhinn anukoolan ranneetiyon kaa tarksangat sanyojan ligand key charan sthaan key motey namoone lene aur ashajanak samadhanon key parishkaran key sandarbh mein leed finder koo kushal banaata haye.
scoring kaary.
leed finder scoring function mein lagu protein-ligand interaction kaa atirikt sateek pratinidhitva safal ligand docking kaa doosara (docking algorithm key alawa) ghatak haye. leed finder scoring function ack ardh-anubhavjanya aanvik yaantrik karyatmak parr adharit haye, joe spasht roop seey vibhinn prakaar key aanvik antahkriyaon key liye jimmedaar haye. vyaktigat oorjaa yogdan koo vishesh uddeshyon key liye anubhavjanya gunank key saath maap diyaa jaataa haih sateek badhyakari oorjaa bhavishyavaniyaan, dock kiye gaye ligand pose kii sahee oorjaa-shreni, aabhaasi screening prayogon key dauran sakriya aur nishkriya yaugikon kii sahee shreni-crum. inn karanon seey, oorjaa yogdan key ack hii samooh key aadhar parr teen alag-alag prakaar key scoring karyon kaa upayog leed finder dwara kiya jaataa haye, lekin oorjaa-scaling gunank key vibhinn seton kaa upayog kiya jaataa haye.
safalata darr koo darj karna.
docking safalata darr koo pdb seey nikaale gaye protein-ligand parisaron key ack sett key liye sahee dhang seey dock kiye gaye ligand key pratishat key roop mein benchmark kiya gayaa thaa (jisake liye sheersh-score kiya gayaa mudra sandarbh ligand nirdeshank seey 2 rmsd key bheetar thaa). vartamaan docking safalata darr maap key liye 407 protein-ligand parisaron key ack samooh kaa upayog kiya gayaa thaa. iss parisaron key samooh koo pareekshan seton seey jodaa gayaa thaa joe docking karyakramon key mool benchmarking adhyayanon mein upayog kiye gaye they jaise kih flex, glide spu, glide xp, gold, ligandfit, moldock, surflex.
badhyakari oorjaa anumaanon kii sateekta.
protein-ligand binding kii mukt oorjaa kaa anuman lagaane key liye leed finder kii kshamata koo 330 vividh protein-ligand parisaron key sett key khilaf benchmark kiya gayaa thaa, joe vartamaan mein iss tarah kaa sabse vyaapak benchmarking adhyayan haye. leed finder ney ganana kii uchch gati (ausat parr prati yaugik ack sekand seey cumm) key saath sanyukt bandhan oorjaa bhavishyavani (rmsd = 1.5 kilo calori/moll) kii anoothi sateekta kaa pradarshan kiya.

