methane 002 creator easily reported specified stat predict while serve vocabulary containing value vina leakyrelu provided experimental doi into text optional vitro implemented block work 5000 five screeing unit frozen padded output HBA embedding python morgan leading known generative rdkit screening grouping whether dataset rotatable here truth contain hand they method png licence 3XALL criterion fragment zip rosuvastatin zinc15 cros epoch etc 4895 information statin_model_gui_propertie ranged diversity section descriptor all package often 4c01309 finally size HMG sort other range empty 1000 acronym licensed doe same simvastatin site dimension generated overlap accuracy know highest will excluded inhibitory likelihood since refer screened than principle assay examined bindingdb optimizing dihydroxypentanoic scikit statistic DUD 1081 remove strategie excellent corresponded relative accounted architecture pharmacophore FUNDING reduced fitting non made created transferred figure choice noxa1k12s equation multinomial optimizer 400 analysi done activity molecule reductase cite pose must combined named images_from_gui HBD chembl1081 performed connectivity manuscript queried PROJECT binding form propertie densenet calculate prepare modeling split cafiero international bond 671 prior being year prepared heatmap none image downloaded querying new optimized LYS ZN1540K down GUI creativecommon pre ACS fifth losse drug word showing creative wherein interface tkinter established generation generating related generate longest random performance 0002 SO consecutive asking data given input structure normal ORCID OF polar general estimate several dockstring23 HMGCR last library 673 there 672 having distinct meaning before PCA model autodock distribution additional numpy pretrained deep subfolfer license nadam chosen fully f_i folder protonating table 8480 higher much screen fluorophenyl sparse each noxall GPT padding donor layer production probability ease variou journal only rationale test error charge submitted correlation per percentage contained right variation surface modified add sdf valid R2 thu CONTENTS them may pearson not 1613 subfolder resultant ac found quantitative group exhaustivenes 9seed PD reading above micromolar 749800 finding relu alog area time head equivalent decalin eight database every content specific refined sequence 1021 conformation review give IC50 predicted third provide possibly visualized validation lower chemical substance water over acceptor allow likenes learning temperature order description diameter how included total statin listing 3XA5K12S shown resulting USE 1947 amount similar some energy but use 232 moietie accept acid initial BDB905 eighty training corresponding posee agree unique trainable 0000 score later final rdkit15 zero coenzyme transformer consist lovastatin decoder newly 905 concentration mode likely find selected network 1783 case user evaluated thirty any feature referred tool most original natural dropout constant tuned librarie averaging cooperativity two outlier xfer boltzmann molecular tanimoto org xlsx hold yielded under QED representation more nox babel noxa5k12s sulphonamide correlate variable accessibility like choosing six after 'transformer les nanomolar tab number undesirable ha article taking added duplicate stereochemistry normalization csv ground synthesi sorted 5kns ring correspond protein 000 second ZINC15 dense atorvastatin ETKG filtered show string partition 8464 6seed DOI divided using component used maintaining page had copyright extended METHODS first pairwise once 256 statin_gpt_data_cafiero_2024 reduction except set computing MMFF94 tokenizing INFORMATION pymol seed below chembl linear entropy publication including single cerivastatin weight DATASET necessarily separated 12seed default sample progresse alogp fingerprint could chance mean proof copy druglikenes similaritie docking calculated control cutoff resulted 7180 comma one sub null aromatic 001340 well 1K12S SMILES skipdense supporting ASP back three raw lesser break function 3XA1K12S transformed neural strategy next example lowest coefficient open prompt clustering noting transfer proces skip worth key wa their also categorical separate virtual jcim probabilitie connection conatining referenced against adapted fed transforming attribution docked adam inhibitor four smaller activation ABOUT probable through average fine graphical detail los node http common measure nine featurized atom ADME mauricio based holder select pravastatin analysed synthetic trained bind regardles tokenized expert between cluster github university 2XALL tested repeated 109 active rate 2183 allowing learn benchmark ordering alert 150 inferred softmax TERMS fluvastatin butyryl octanol optimization despite deepchem contact about smilestokenizer length PAD concept respectively missing attention just fingerprints28 train similarity entrie entirely when 2024 consisted xfer_learning_file type both log mordred interacting according fit file tuning essentially 1XALL compiled chembl232 17864 feeding result MW further then statin_model_gui_duplicate shifted called include effect substructure different radiu hydrogen roughly absolute subset rest sampling organisation search DNN statin_gpt_libraries_cafiero_2024 occurred twelve regularization token title hoping