{"id":"W4235807795","doi":"10.26434/chemrxiv.14572050","title":"De Novo Design with Deep Generative Models Based on 3D Similarity Scoring","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"AstraZeneca (Canada)","funders":"","keywords":"Pharmacophore; Similarity (geometry); Chemical space; Context (archaeology); Generative grammar; Artificial intelligence; Orthogonality; Generative model; Computer science; Machine learning; Mathematics; Chemistry; Stereochemistry; Drug discovery; Bioinformatics; Biology","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008974707,0.000607228,0.0008745319,0.0004914248,0.000266248,0.0008047785,0.0009867074,0.001093085,0.003163043],"category_scores_gemma":[0.00171456,0.0007609432,0.001366231,0.000478094,0.0008760085,0.0006182244,0.001032952,0.001266599,0.000744103],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008514179,"about_ca_system_score_gemma":0.0009924439,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003377514,"about_ca_topic_score_gemma":0.00496845,"domain_scores_codex":[0.9996827,0.0001007921,0.00001375514,0.00006023601,0.0001035911,0.00003911693],"domain_scores_gemma":[0.999222,0.0004721829,0.00006413159,0.0001038735,0.00009232429,0.00004544705],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00002830959,0.00002185076,0.0002680018,0.00002955388,0.00002623803,0.00004665904,0.0000196042,0.9685117,0.001711453,0.009754456,0.0004525501,0.01912961],"study_design_scores_gemma":[0.000004973989,0.00001138258,0.00001372979,0.000002363448,0.000002913713,0.000005989417,0.000001268155,0.9967762,0.0003343848,0.002554543,0.0002900303,0.000002178305],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.02106745,0.0002277721,0.9738995,0.0002025493,0.00004261123,0.00005505838,0.00009901533,0.0007706856,0.003635392],"genre_scores_gemma":[0.5831248,0.0003309735,0.4083146,0.0003891218,0.00004518656,0.0003294882,0.0004950926,0.0003984903,0.006572248],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.003377514,"threshold_uncertainty_score":0.01058143,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08735537391331043,"score_gpt":0.3060896658001475,"score_spread":0.2187342918868371,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}