GOLD - Genetic Optimisation for Ligand Docking

GA Speed Settings 200% Efficiency - Very flexible ligands 100% Efficiency - Default settings 30% Efficiency - Virtual screening 10% Efficiency - Library screening   Input Parameters and Files Select Input Structures  Protein Target Select Protein... 1a28 - Protein (1a28) progesterone receptor 1a42 - Protein (1a42) lyase 1a4g - Protein (1a4g) hydrolase 1a4q - Protein (1a4q) hydrolase 1a6w - Protein (1a6w) immunoglobulin 1a9u - Protein (1a9u) transferase 1aaq - Protein (1aaq) hydrolase(acid protease) 1abe - Protein (1abe) binding protein 1abf - Protein (1abf) binding protein 1acj - Protein (1acj) hydrolase(carboxylic esterase) 1acl - Protein (1acl) hydrolase(carboxylic esterase) 1aco - Protein (1aco) lyase(carbon-oxygen) 1ai5 - Protein (1ai5) antibiotic resistance 1aoe - Protein (1aoe) oxidoreductase 1apt - Protein (1apt) hydrolase(acid proteinase) 1apu - Protein (1apu) hydrolase(acid proteinase) 1aqw - Protein (1aqw) transferase 1ase - Protein (1ase) aminotransferase 1atl - Protein (1atl) metalloendopeptidase 1azm - Protein (1azm) lyase(oxo-acid) 1b58 - Protein (1b58) peptide binding protein 1b59 - Protein (1b59) hydrolase 1b9v - Protein (1b9v) hydrolase 1baf - Protein (1baf) immunoglobulin 1bbp - Protein (1bbp) bilin binding 1bl7 - Protein (1bl7) transferase 1blh - Protein (1blh) hydrolase(beta-lactamase) 1bmq - Protein (1bmq) hydrolase 1byb - Protein (1byb) hydrolase(o-glycosyl) 1byg - Protein (1byg) transferase 1c12 - Protein (1c12) immune system 1c1e - Protein (1c1e) immune system 1c5x - Protein (1c5x) blood clotting 1c83 - Protein (1c83) hydrolase 1cbs - Protein (1cbs) retinoic-acid transport 1cbx - Protein (1cbx) hydrolase(c-terminal peptidase) 1cil - Protein (1cil) lyase(oxo-acid) 1cle - Protein (1cle) lipase 1com - Protein (1com) chorismate mutase 1coy - Protein (1coy) oxidoreductase(oxygen receptor) 1cps - Protein (1cps) hydrolase(c-terminal peptidase) 1cqp - Protein (1cqp) immune system 1cvu - Protein (1cvu) oxidoreductase 1cx2 - Protein (1cx2) oxidoreductase 1d0l - Protein (1d0l) transferase 1d3h - Protein (1d3h) oxidoreductase 1d4p - Protein (1d4p) blood clotting 1dbb - Protein (1dbb) immunoglobulin 1dbj - Protein (1dbj) immunoglobulin 1dd7 - Protein (1dd7) oxidoreductase 1dg5 - Protein (1dg5) oxidoreductase 1dhf - Protein (1dhf) oxido-reductase 1did - Protein (1did) d-xylose isomerase 1dmp - Protein (1dmp) aspartyl proteinase 1dr1 - Protein (1dr1) oxidoreductase 1dwb - Protein (1dwb) hydrolase(serine proteinase) 1dwc - Protein (1dwc) hydrolase(serine proteinase) 1dwd - Protein (1dwd) hydrolase(serine proteinase) 1dy9 - Protein (1dy9) serine protease 1eap - Protein (1eap) catalytic antibody 1ebg - Protein (1ebg) carbon-oxygen lyase 1eed - Protein (1eed) aspartic proteinase 1ei1 - Protein (1ei1) isomerase 1ejn - Protein (1ejn) hydrolase 1eoc - Protein (1eoc) oxidoreductase 1epb - Protein (1epb) retinoic acid-binding protein 1epo - Protein (1epo) hydrolase(acid proteinase) 1eta - Protein (1eta) transport(thyroxine) 1etr - Protein (1etr) hydrolase(serine proteinase) 1ets - Protein (1ets) hydrolase(serine proteinase) 1ett - Protein (1ett) hydrolase(serine proteinase) 1f0r - Protein (1f0r) hydrolase 1f0s - Protein (1f0s) hydrolase 1f3d - Protein (1f3d) immune system 1fax - Protein (1fax) coagulation factor 1fen - Protein (1fen) transport protein 1fgi - Protein (1fgi) protein kinase 1fl3 - Protein (1fl3) immune system 1flr - Protein (1flr) immunoglobulin 1frp - Protein (1frp) hydrolase(phosphoric monoester) 1hak - Protein (1hak) calcium/phospholipid-binding 1hdc - Protein (1hdc) oxidoreductase 1hiv - Protein (1hiv) hydrolase(acid proteinase) 1hos - Protein (1hos) hydrolase(acid proteinase) 1hpv - Protein (1hpv) hydrolase (acid proteinase) 1hri - Protein (1hri) coat protein 1hsb - Protein (1hsb) histocompatibility antigen 1hsl - Protein (1hsl) binding protein 1htf - Protein (1htf) hydrolase(acid proteinase) 1hvr - Protein (1hvr) hydrolase(acid proteinase) 1hyt - Protein (1hyt) hydrolase(metalloproteinase) 1ibg - Protein (1ibg) immunoglobulin 1ida - Protein (1ida) hydrolase(acid proteinase) 1imb - Protein (1imb) inositol monophosphatase 1ivb - Protein (1ivb) hydrolase (o-glycosyl) 1ivq - Protein (1ivq) hydrolase(acid proteinase) 1jap - Protein (1jap) complex (metalloprotease/inhibitor) 1kel - Protein (1kel) catalytic antibody 1lah - Protein (1lah) amino acid transport 1lcp - Protein (1lcp) hydrolase (alpha-aminoacylpeptide) 1ldm - Protein (1ldm) oxidoreductase(choh(d)-nad(a)) 1lic - Protein (1lic) lipid-binding protein 1lna - Protein (1lna) metalloprotease 1lpm - Protein (1lpm) hydrolase 1lst - Protein (1lst) amino-acid binding protein 1lyb - Protein (1lyb) lysosomal aspartic protease 1lyl - Protein (1lyl) ligase (synthetase) 1mbi - Protein (1mbi) oxygen storage 1mcq - Protein (1mcq) immunoglobulin 1mdr - Protein (1mdr) racemase 1mld - Protein (1mld) oxidoreductase(nad(a)-choh(d)) 1mrg - Protein (1mrg) ribosome-inactivating protein 1mrk - Protein (1mrk) ribosome-inactivating protein 1mts - Protein (1mts) serine proteinase 1mup - Protein (1mup) pheromone-binding 1nco - Protein (1nco) antibacterial and antitumor protein 1ngp - Protein (1ngp) immunoglobulin 1nis - Protein (1nis) lyase(carbon-oxygen) 1okl - Protein (1okl) lyase 1okm - Protein (1okm) lyase 1pbd - Protein (1pbd) oxidoreductase 1pdz - Protein (1pdz) lyase (carbon-oxygen) 1phd - Protein (1phd) oxidoreductase(oxygenase) 1phg - Protein (1phg) oxidoreductase(oxygenase) 1ppc - Protein (1ppc) hydrolase(serine proteinase) 1pph - Protein (1pph) hydrolase(serine proteinase) 1ppi - Protein (1ppi) hydrolase (o-glycosyl) 1pso - Protein (1pso) hydrolase (acid proteinase) 1qbr - Protein (1qbr) aspartyl protease 1qbu - Protein (1qbu) aspartyl protease 1qcf - Protein (1qcf) tyrosine kinase 1qpe - Protein (1qpe) transferase 1qpq - Protein (1qpq) transferase 1rne - Protein (1rne) hydrolase(acid proteinase) 1rnt - Protein (1rnt) hydrolase(endoribonuclease) 1rob - Protein (1rob) hydrolase(endoribonuclease) 1rt2 - Protein (1rt2) nucleotidyltransferase 1tlp - Protein (1tlp) hydrolase (metalloproteinase) 1tmn - Protein (1tmn) hydrolase (metalloproteinase) 1tng - Protein (1tng) hydrolase(serine proteinase) 1tnh - Protein (1tnh) hydrolase(serine proteinase) 1tni - Protein (1tni) hydrolase(serine proteinase) 1tnl - Protein (1tnl) hydrolase(serine proteinase) 1tpp - Protein (1tpp) hydrolase (serine proteinase) 1trk - Protein (1trk) transferase(ketone residues) 1ulb - Protein (1ulb) pentosyltransferase 1uvs - Protein (1uvs) serine protease 1uvt - Protein (1uvt) serine protease 1vgc - Protein (1vgc) serine protease 1wap - Protein (1wap) rna-binding attenuation protein 1xid - Protein (1xid) isomerase(intramolecular oxidoreductse) 1xie - Protein (1xie) isomerase(intramolecular oxidoreductse) 1ydr - Protein (1ydr) complex (phosphotransferase/inhibitor) 1ydt - Protein (1ydt) complex (phosphotransferase/inhibitor) 1yee - Protein (1yee) catalytic antibody 25c8 - Protein (25c8) catalytic antibody 2aad - Protein (2aad) hydrolase(endoribonuclease) 2ack - Protein (2ack) hydrolase 2ada - Protein (2ada) hydrolase (amino) 2ak3 - Protein (2ak3) transferase (phosphotransferase) 2cht - Protein (2cht) isomerase 2cmd - Protein (2cmd) oxidoreductase(nad(a)-choh(d)) 2cpp - Protein (2cpp) oxidoreductase(oxygenase) 2ctc - Protein (2ctc) hydrolase(c-terminal peptidase) 2dbl - Protein (2dbl) immunoglobulin 2gbp - Protein (2gbp) periplasmic binding protein 2h4n - Protein (2h4n) lyase 2ifb - Protein (2ifb) fatty acid-binding protein 2lgs - Protein (2lgs) ligase(amide synthetase) 2mcp - Protein (2mcp) immunoglobulin 2pcp - Protein (2pcp) immunoglobulin 2phh - Protein (2phh) oxidoreductase 2pk4 - Protein (2pk4) hydrolase(serine protease) 2qwk - Protein (2qwk) hydrolase 2r07 - Protein (2r07) rhinovirus coat protein 2tmn - Protein (2tmn) hydrolase (metalloproteinase) 2tsc - Protein (2tsc) transferase (methyltransferase) 2yhx - Protein (2yhx) transferase(phosphoryl,alcohol acceptr) 2ypi - Protein (2ypi) isomerase(intramolecular oxidoreductse) 3cpa - Protein (3cpa) hydrolase (c-terminal peptidase) 3erd - Protein (3erd) nuclear receptor 3ert - Protein (3ert) nuclear receptor 3gpb - Protein (3gpb) glycogen phosphorylase 3hvt - Protein (3hvt) nucleotidyltransferase 3tpi - Protein (3tpi) complex (proteinase/inhibitor) 4aah - Protein (4aah) oxidoreductase (pqq(a)-choh(d)) 4cox - Protein (4cox) oxidoreductase 4cts - Protein (4cts) oxo-acid-lyase 4dfr - Protein (4dfr) oxido-reductase 4est - Protein (4est) hydrolase(serine proteinase) 4fbp - Protein (4fbp) hydrolase (phosphoric monoester) 4lbd - Protein (4lbd) nuclear receptor 4phv - Protein (4phv) hydrolase(aspartic proteinase) 5abp - Protein (5abp) binding protein 5cpp - Protein (5cpp) oxidoreductase(oxygenase) 5er1 - Protein (5er1) hydrolase (acid proteinase) 6rsa - Protein (6rsa) hydrolase (nucleic acid, rna) 7tim - Protein (7tim) intramolecular oxidoreductase        Observed Ligand  Number of Dockings 1 2 3 4 5 6 7 8 9 10 Early Termination Settings  Allow Early Termination if top solutions are within Angstroms R.M.S.D. Fitness Function Settings Select Scoring Function  GoldScore  ChemScore  ASP Genetic Algorithm Parameters GA Parameters (Read-only)  Minimun number of operations  Maximum number of operations

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