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CAVEAT: A program to facilitate the design of organic molecules
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inferred← citeshttps://doi.org/10.1002/(sici)1098-2299(199903/04)46:3/4<206::aid-ddr6>3.0.co;2-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/0470845015.cma009openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/0470845015.cta005openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/0-306-46857-3_13openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/3-540-26888-x_2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/7653_2015_51openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-0-387-73715-7_5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-662-03141-4_7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-009-0255-8_6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-011-1350-2_1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-011-1350-2_6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-017-1120-3_16openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-981-99-1316-9_8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf00117275openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf00123999openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf00125175openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf00134184openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf00141573openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02174467openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-005-1485-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-006-9087-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-008-9221-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-009-9293-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-011-9485-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-012-9381-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s12010-024-05110-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0263-7855(95)00040-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-4622(95)00120-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0959-440x(95)80080-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/1074-5521(95)90221-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/1359-6446(96)10033-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/1359-6446(96)88990-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00247-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-08-100098-4.00002-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-08-100098-4.00003-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02559-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-822248-5.00012-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00011-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-823144-9.00127-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-012178245-0/50005-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-012178245-0/50008-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bioorg.2014.05.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2009.07.063openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2012.02.058openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.10.089openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cbpa.2006.03.014openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2013.12.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2019.06.015openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.09.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.12.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ddtec.2011.11.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2011.07.006openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2011.10.024openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2023.103845openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.07.042openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.119041openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tet.2006.05.041openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tetasy.2013.12.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0006-2952(02)01148-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0040-4039(97)00500-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0163-7258(99)00031-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0168-1176(96)04407-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0959-440x(94)90179-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0960-894x(00)00482-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0968-0896(00)00155-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1050-1738(96)00068-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00062-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00138-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(03)00140-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1286-4579(00)00360-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1359-6446(01)02091-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1380-7323(01)80014-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1017/s0033583512000108openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00767openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01261openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01535openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01816openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01576openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00538openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02173openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02195openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00413openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c00422openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00969openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01746openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01756openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01875openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c01100openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03118openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01437openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01558openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsomega.2c04051openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/bi9821364openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/bk-2011-1076.ch001openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/cc050142vopenalex-snapshot
Proteomimetic Libraries: Design, Synthesis, and Evaluation of p53−MDM2 Interaction Inhibitors
inferred← citeshttps://doi.org/10.1021/ci049657kopenalex-snapshot
Unsupervised 3D Ring Template Searching as an Ideas Generator for Scaffold Hopping: Use of the LAMDA, RigFit, and Field-Based Similarity Search (FBSS) Methods
inferred← citeshttps://doi.org/10.1021/ci050277oopenalex-snapshot
Virtual Hydrocarbon and Combinatorial Databases for Use with CAVEAT
inferred← citeshttps://doi.org/10.1021/ci060066zopenalex-snapshot
Diversity Space and Its Application to Library Selection and Design
inferred← citeshttps://doi.org/10.1021/ci060094hopenalex-snapshot
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations
inferred← citeshttps://doi.org/10.1021/ci100223topenalex-snapshot
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress
inferred← citeshttps://doi.org/10.1021/ci200271dopenalex-snapshot
A Critical Assessment of Combined Ligand- and Structure-Based Approaches to hERG Channel Blocker Modeling
inferred← citeshttps://doi.org/10.1021/ci4001019openalex-snapshot
Scaffold Hopping by Fragment Replacement
inferred← citeshttps://doi.org/10.1021/ci400201kopenalex-snapshot
3D Matched Pairs: Integrating Ligand- and Structure-Based Knowledge for Ligand Design and Receptor Annotation
inferred← citeshttps://doi.org/10.1021/ci400731wopenalex-snapshot
Fragment-Based Lead Discovery and Design
inferred← citeshttps://doi.org/10.1021/ci600233vopenalex-snapshot
ConCept: de Novo Design of Synthetic Receptors for Targeted Ligands
inferred← citeshttps://doi.org/10.1021/ci7002494openalex-snapshot
Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis
inferred← citeshttps://doi.org/10.1021/ci800391vopenalex-snapshot
SHOP: Receptor-Based Scaffold HOPping by GRID-Based Similarity Searches
inferred← citeshttps://doi.org/10.1021/ci9000647openalex-snapshot
A Novel In Silico Approach to Drug Discovery via Computational Intelligence
inferred← citeshttps://doi.org/10.1021/ci9003305openalex-snapshot
GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ci950169+openalex-snapshot
Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
inferred← citeshttps://doi.org/10.1021/ci9502055openalex-snapshot
MOLMAKER: De Novo Generation of 3D Databases for Use in Drug Design
inferred← citeshttps://doi.org/10.1021/ci950277wopenalex-snapshot
RASSE: A New Method for Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1021/ci970438ropenalex-snapshot
Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method
inferred← citeshttps://doi.org/10.1021/ic401089uopenalex-snapshot
De Novo Structure-Based Design of Bis-amidoxime Uranophiles
inferred← citeshttps://doi.org/10.1021/ja043995kopenalex-snapshot
Structural Design Criteria for Anion Hosts: Strategies for Achieving Anion Shape Recognition through the Complementary Placement of Urea Donor Groups
inferred← citeshttps://doi.org/10.1021/ja0487980openalex-snapshot
Structural Criteria for the Rational Design of Selective Ligands: Convergent Hydrogen Bonding Sites for the Nitrate Anion
inferred← citeshttps://doi.org/10.1021/ja063123dopenalex-snapshot
N-Methylated Cyclic Pentaalanine Peptides as Template Structures
inferred← citeshttps://doi.org/10.1021/ja3067258openalex-snapshot
Exploring Key Orientations at Protein–Protein Interfaces with Small Molecule Probes
inferred← citeshttps://doi.org/10.1021/ja952475+openalex-snapshot
Metal Coordination as a Method for Templating Peptide Conformation
inferred← citeshttps://doi.org/10.1021/ja9539002openalex-snapshot
VALIDATE: A New Method for the Receptor-Based Prediction of Binding Affinities of Novel Ligands
inferred← citeshttps://doi.org/10.1021/ja973713zopenalex-snapshot
Macrocyclic Inhibitors of Penicillopepsin. 3. Design, Synthesis, and Evaluation of an Inhibitor Bridged between P2 and P1‘
inferred← citeshttps://doi.org/10.1021/ja973715jopenalex-snapshot
Macrocyclic Inhibitors of Penicillopepsin. 1. Design, Synthesis, and Evaluation of an Inhibitor Bridged between P1 and P3
inferred← citeshttps://doi.org/10.1021/jm010425bopenalex-snapshot
Designing Non-Peptide Peptidomimetics in the 21st Century: Inhibitors Targeting Conformational Ensembles
inferred← citeshttps://doi.org/10.1021/jm010468sopenalex-snapshot
Inhibition of Protein−Protein Association by Small Molecules: Approaches and Progress
inferred← citeshttps://doi.org/10.1021/jm0300429openalex-snapshot
Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
inferred← citeshttps://doi.org/10.1021/jm030543uopenalex-snapshot
BREED: Generating Novel Inhibitors through Hybridization of Known Ligands. Application to CDK2, P38, and HIV Protease
inferred← citeshttps://doi.org/10.1021/jm061259gopenalex-snapshot
SHOP: Scaffold HOPping by GRID-Based Similarity Searches
inferred← citeshttps://doi.org/10.1021/jm300146fopenalex-snapshot
Discovery of Novel Small Molecule Inhibitors of Dengue Viral NS2B-NS3 Protease Using Virtual Screening and Scaffold Hopping
inferred← citeshttps://doi.org/10.1021/jm301549aopenalex-snapshot
Identification of New Potent GPR119 Agonists by Combining Virtual Screening and Combinatorial Chemistry
inferred← citeshttps://doi.org/10.1021/jm400404vopenalex-snapshot
CROSS: An Efficient Workflow for Reaction-Driven Rescaffolding and Side-Chain Optimization Using Robust Chemical Reactions and Available Reagents
inferred← citeshttps://doi.org/10.1021/jm801450copenalex-snapshot
Orally Bioavailable Antagonists of Inhibitor of Apoptosis Proteins Based on an Azabicyclooctane Scaffold
inferred← citeshttps://doi.org/10.1021/jm8016199openalex-snapshot
Novel Approach for Chemotype Hopping Based on Annotated Databases of Chemically Feasible Fragments and a Prospective Case Study: New Melanin Concentrating Hormone Antagonists
inferred← citeshttps://doi.org/10.1021/jm900818sopenalex-snapshot
Molecular Shape and Medicinal Chemistry: A Perspective
inferred← citeshttps://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferred← citeshttps://doi.org/10.1021/jo020401sopenalex-snapshot
Computer-Aided Design of Chiral Ligands. Part 2. Functionality Mapping as a Method To Identify Stereocontrol Elements for Asymmetric Reactions
inferred← citeshttps://doi.org/10.1021/jo0513818openalex-snapshot
Transition State Modeling and Catalyst Design for Hydrogen Bond-Stabilized Enolate Formation
inferred← citeshttps://doi.org/10.1021/jo961114popenalex-snapshot
Formation of the 7-Oxa-1,4,10-triazatricyclo[8.2.25,12]tetradecane-2,14-dione Ring System: Misrouted Synthesis of a Peptidomimetic
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