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Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties
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inferred← citeshttps://doi.org/10.1007/s00894-025-06590-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10593-012-0960-zopenalex-snapshot
Heterocycles in drugs and drug discovery
inferred← citeshttps://doi.org/10.1007/s10822-013-9641-yopenalex-snapshot
An informatic pipeline for managing high-throughput screening experiments and analyzing data from stereochemically diverse libraries
inferred← citeshttps://doi.org/10.1007/s10822-013-9679-xopenalex-snapshot
ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery
inferred← citeshttps://doi.org/10.1007/s10822-014-9804-5openalex-snapshot
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands
inferred← citeshttps://doi.org/10.1007/s10822-014-9812-5openalex-snapshot
Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands
inferred← citeshttps://doi.org/10.1007/s10822-015-9845-4openalex-snapshot
An integrated suite of modeling tools that empower scientists in structure- and property-based drug design
inferred← citeshttps://doi.org/10.1007/s10822-025-00746-6openalex-snapshot
Ligand and structure-based toxicological assessment of (thio)semicarbazones on cholinesterases
inferred← citeshttps://doi.org/10.1007/s10870-026-01115-3openalex-snapshot
Crystal Structure, Hirshfeld Surface Analysis, and Molecular Modeling of a Flexible Aliphatic β-Diketone with Potential Acetylcholinesterase Inhibitory Activity
inferred← citeshttps://doi.org/10.1007/s11030-021-10343-yopenalex-snapshot
Analysis of the uncharted, druglike property space by self-organizing maps
inferred← citeshttps://doi.org/10.1007/s11030-024-10821-zopenalex-snapshot
Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer’s disease
inferred← citeshttps://doi.org/10.1007/s11030-025-11446-6openalex-snapshot
Natural chlocarbazomycins as potential adenosine A1 receptor antagonists: ligand-based and structure-based virtual screening, quantum chemical analysis and CNS MPO study
inferred← citeshttps://doi.org/10.1007/s11030-026-11700-5openalex-snapshot
Interpretable QSAR modelling for PPAR-γ agonist prediction by integrating a stacking strategy, docking, and MD simulations
inferred← citeshttps://doi.org/10.1007/s11064-014-1253-yopenalex-snapshot
Correlating the Metabolic Stability of Psychedelic 5-HT2A Agonists with Anecdotal Reports of Human Oral Bioavailability
inferred← citeshttps://doi.org/10.1007/s11064-015-1661-7openalex-snapshot
Chronic Brain Inflammation: The Neurochemical Basis for Drugs to Reduce Inflammation
inferred← citeshttps://doi.org/10.1007/s11094-017-1535-1openalex-snapshot
Binary Classification of CNS and PNS Drugs
inferred← citeshttps://doi.org/10.1007/s11095-012-0966-3openalex-snapshot
Design, Synthesis and Brain Uptake of LAT1-Targeted Amino Acid Prodrugs of Dopamine
inferred← citeshttps://doi.org/10.1007/s11302-011-9272-5openalex-snapshot
P2X receptor antagonists for pain management: examination of binding and physicochemical properties
inferred← citeshttps://doi.org/10.1007/s11307-020-01517-5openalex-snapshot
Synthesis and Characterization of 9-(4-[18F]Fluoro-3-(hydroxymethyl)butyl)-2-(phenylthio)-6-oxopurine as a Novel PET Agent for Mutant Herpes Simplex Virus Type 1 Thymidine Kinase Reporter Gene Imaging
inferred← citeshttps://doi.org/10.1007/s11696-022-02611-4openalex-snapshot
Studies of the Croton nepetaefolius Bail. essential oil and constituents as anticholinesterase agents against Alzheimer’s disease
inferred← citeshttps://doi.org/10.1007/s11696-025-04515-5openalex-snapshot
Structural, electronic, and optical properties of olanzapine polymorphs: experimental characterization, DFT studies and molecular docking with the D2 dopamine receptor
inferred← citeshttps://doi.org/10.1007/s11756-025-01978-5openalex-snapshot
Evaluation of the antibacterial and inhibitory activity of the NorA efflux pump in Staphylococcus aureus by citronellol
inferred← citeshttps://doi.org/10.1007/s11864-020-00805-0openalex-snapshot
Drug Repurposing in Medulloblastoma: Challenges and Recommendations
inferred← citeshttps://doi.org/10.1007/s12013-025-01729-yopenalex-snapshot
A Computational Approach for Designing a Peptide-Based Acetyl-CoA Synthetase 2 Inhibitor: A New Horizon for Anticancer Development
inferred← citeshttps://doi.org/10.1007/s12028-025-02217-0openalex-snapshot
The Dipeptidyl Peptidase-4 Inhibitor Saxagliptin as a Candidate Treatment for Disorders of Consciousness: A Deep Learning and Retrospective Clinical Analysis
inferred← citeshttps://doi.org/10.1007/s12033-023-00748-5openalex-snapshot
In Silico Study in MPO and Molecular Docking of the Synthetic Drynaran Analogues Against the Chronic Tinnitus: Modulation of the M1 Muscarinic Acetylcholine Receptor
inferred← citeshttps://doi.org/10.1007/s12033-024-01200-yopenalex-snapshot
Structure and Ligand Based Virtual Screening and MPO Topological Analysis of Triazolo Thiadiazepine-fused Coumarin Derivatives as Anti-Parkinson Drug Candidates
inferred← citeshttps://doi.org/10.1007/s12247-026-10900-8openalex-snapshot
Multi-Target Analysis of Xanthone Derivatives as Potential Anti-Trypanosoma cruzi Agents: An Integrated Computational Screening
inferred← citeshttps://doi.org/10.1007/s13205-023-03695-9openalex-snapshot
De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico
inferred← citeshttps://doi.org/10.1007/s13205-024-03978-9openalex-snapshot
Structure-based virtual screening of mangiferin derivatives with antidiabetic action: a molecular docking and dynamics study and MPO-based drug-likeness approach
inferred← citeshttps://doi.org/10.1007/s13311-021-01069-8openalex-snapshot
Pain Relieving and Neuroprotective Effects of Non-opioid Compound, DDD-028, in the Rat Model of Paclitaxel-Induced Neuropathy
inferred← citeshttps://doi.org/10.1007/s40203-025-00437-yopenalex-snapshot
Computational investigation of behavioral toxicity syndromes (BTS) of synthetics halosubstituted semicarbazones
inferred← citeshttps://doi.org/10.1007/s44371-025-00397-4openalex-snapshot
Molecular spectroscopic and computational pharmacokinetic investigation of linsidomine for cardiovascular applications
inferred← citeshttps://doi.org/10.1016/b978-0-12-382030-3.00002-7openalex-snapshot
Lead Discovery and Lead Modification
inferred← citeshttps://doi.org/10.1016/b978-0-12-386009-5.00024-2openalex-snapshot
Central Modulation of Circadian Rhythm via CK1 Inhibition for Psychiatric Indications
inferred← citeshttps://doi.org/10.1016/b978-0-12-396492-2.00008-4openalex-snapshot
Recent Advances in the Development of PET and SPECT Tracers for Brain Imaging
inferred← citeshttps://doi.org/10.1016/b978-0-12-404635-1.00004-9openalex-snapshot
The AtlasCBS Application
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.11233-8openalex-snapshot
Ionization Constants and Ionization Profiles☆
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12312-1openalex-snapshot
Drug Discovery Technologies: Current and Future Trends
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.13815-6openalex-snapshot
Inhibiting Kinases in the CNS
inferred← citeshttps://doi.org/10.1016/b978-0-12-417150-3.00024-7openalex-snapshot
Glossary of Terms Used in Medicinal Chemistry Part II (IUPAC Recommendations 2013)
inferred← citeshttps://doi.org/10.1016/b978-0-12-420118-7.00007-xopenalex-snapshot
Beyond Small-Molecule SAR
inferred← citeshttps://doi.org/10.1016/b978-0-12-800167-7.00002-xopenalex-snapshot
Adventures in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-12-800167-7.00004-3openalex-snapshot
Development of LRRK2 Kinase Inhibitors for Parkinson's Disease
inferred← citeshttps://doi.org/10.1016/b978-0-12-801238-3.11532-6openalex-snapshot
In Silico ADME Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-803161-2.00003-5openalex-snapshot
Modeling and Simulation in the Translational Pharmacology of CNS Drugs
inferred← citeshttps://doi.org/10.1016/b978-0-12-814031-4.00020-9openalex-snapshot
Nano-Based Carriers for Brain Drug Delivery
inferred← citeshttps://doi.org/10.1016/b978-0-12-816386-3.00047-8openalex-snapshot
PET Imaging of Neuroinflammation
inferred← citeshttps://doi.org/10.1016/b978-0-12-816434-1.00009-7openalex-snapshot
Influence of transporters in treating cancers in the CNS
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00019-4openalex-snapshot
Drug discovery technologies–Current and future trends
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00070-4openalex-snapshot
Toxicity induced by ion channel targeting drugs: Mechanisms and mitigation strategies
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00079-0openalex-snapshot
The history of computational chemistry contributions to marketed drugs—From hype to hope to hallelujah
inferred← citeshttps://doi.org/10.1016/b978-0-443-33623-2.00019-2openalex-snapshot
Mechanisms of transport across the blood–brain barrier
inferred← citeshttps://doi.org/10.1016/b978-0-443-44430-2.00021-9openalex-snapshot
AI-driven innovations in neuroscience: Rewiring precision drug design for neurological disorders
inferred← citeshttps://doi.org/10.1016/bs.mie.2018.09.012openalex-snapshot
Risk Management in Early Discovery Medicinal Chemistry
inferred← citeshttps://doi.org/10.1016/bs.pmbts.2019.07.007openalex-snapshot
AD molecular: Imaging tau aggregates with positron emissions tomography
inferred← citeshttps://doi.org/10.1016/bs.pmch.2016.11.004openalex-snapshot
Small Molecule Inhibition of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4)
inferred← citeshttps://doi.org/10.1016/bs.pmch.2022.04.002openalex-snapshot
The importance of plasma protein and tissue binding in a drug discovery program to successfully deliver a preclinical candidate
inferred← citeshttps://doi.org/10.1016/bs.pmch.2022.05.001openalex-snapshot
Hearing loss drug discovery and medicinal chemistry: Current status, challenges, and opportunities
inferred← citeshttps://doi.org/10.1016/j.abb.2023.109782openalex-snapshot
Evaluation of the antibacterial and inhibitory activity of the MepA efflux pump of Staphylococcus aureus by riparins I, II, III, and IV
inferred← citeshttps://doi.org/10.1016/j.apsb.2024.05.033openalex-snapshot
Discovery and evaluation of a novel 18F-labeled vasopressin 1a receptor PET ligand with peripheral binding specificity
inferred← citeshttps://doi.org/10.1016/j.apsb.2026.02.020openalex-snapshot
Molecular glue degraders: Rational design, specificity engineering, and advanced delivery
inferred← citeshttps://doi.org/10.1016/j.arr.2026.103376openalex-snapshot
Nuclear medicine-based diagnosis and therapeutic strategies for neurodegenerative diseases: Clinical progress
inferred← citeshttps://doi.org/10.1016/j.bbrc.2025.151612openalex-snapshot
Chalcones derived from Croton anisodontus as potential anticancer agents against human cancer cell lines SNB-19 (glioblastoma), HCT-116 (colon), and PC3 (prostate)
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