On the public citation graph
Applying Medicinal Chemistry Transformations and Multiparameter Optimization to Guide the Search for High-Quality Leads and Candidates
0 signed · 75 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cbdv.200900148openalex-snapshot
Beyond Profiling: Using ADMET Models to Guide Decisions
inferredcites →https://doi.org/10.1007/978-1-59259-438-2_2openalex-snapshot
In Vitro Characterization
inferredcites →https://doi.org/10.1007/bf00124408openalex-snapshot
A genetic algorithm for the automated generation of molecules within constraints
inferredcites →https://doi.org/10.1007/bf02311772openalex-snapshot
The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
inferredcites →https://doi.org/10.1007/s10822-006-9099-2openalex-snapshot
Structure and reaction based evaluation of synthetic accessibility
inferredcites →https://doi.org/10.1007/s10822-007-9109-zopenalex-snapshot
Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups
inferredcites →https://doi.org/10.1007/s10822-008-9193-8openalex-snapshot
Automatic QSAR modeling of ADME properties: blood–brain barrier penetration and aqueous solubility
inferredcites →https://doi.org/10.1007/s10822-009-9260-9openalex-snapshot
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
inferredcites →https://doi.org/10.1016/j.bmc.2006.06.024openalex-snapshot
Drug Guru: A computer software program for drug design using medicinal chemistry rules
inferredcites →https://doi.org/10.1016/j.bmcl.2004.11.009openalex-snapshot
1,4-Benzodiazepine-2,5-diones as small molecule antagonists of the HDM2–p53 interaction: discovery and SAR
inferredcites →https://doi.org/10.1016/j.bmcl.2005.02.055openalex-snapshot
Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP
inferredcites →https://doi.org/10.1016/j.bmcl.2009.08.066openalex-snapshot
Design and optimisation of selective serotonin re-uptake inhibitors with high synthetic accessibility: Part 2
inferredcites →https://doi.org/10.1016/j.drudis.2010.04.003openalex-snapshot
Evolving molecules using multi-objective optimization: applying to ADME/Tox
inferredcites →https://doi.org/10.1016/s0022-3565(25)22334-5openalex-snapshot
(S)-3-methyl-5-(1-methyl-2-pyrrolidinyl) isoxazole (ABT 418): a novel cholinergic ligand with cognition-enhancing and anxiolytic activities: I. In vitro characterization.
inferredcites →https://doi.org/10.1016/s0022-3565(25)22339-4openalex-snapshot
(S)-3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole (ABT 418): a novel cholinergic ligand with cognition-enhancing and anxiolytic activities: II. In vivo characterization.
inferredcites →https://doi.org/10.1016/s1574-1400(08)00012-1openalex-snapshot
PubChem: Integrated Platform of Small Molecules and Biological Activities
inferredcites →https://doi.org/10.1016/s1574-1400(09)00513-1openalex-snapshot
Annual Reports in Computational Chemistry
inferredcites →https://doi.org/10.1021/ci00017a013openalex-snapshot
Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci034290popenalex-snapshot
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
inferredcites →https://doi.org/10.1021/ci050369dopenalex-snapshot
The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules
inferredcites →https://doi.org/10.1021/ci050504mopenalex-snapshot
An Empirical Process for the Design of High-Throughput Screening Deck Filters
inferredcites →https://doi.org/10.1021/ci7000633openalex-snapshot
Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties
inferredcites →https://doi.org/10.1021/ci9000426openalex-snapshot
Rationalizing Lead Optimization by Associating Quantitative Relevance with Molecular Structure Modification
inferredcites →https://doi.org/10.1021/cr950066qopenalex-snapshot
Bioisosterism: A Rational Approach in Drug Design
inferredcites →https://doi.org/10.1021/jm00018a024openalex-snapshot
Synthesis and Evaluation of Terbenzimidazoles as Topoisomerase I Inhibitors
inferredcites →https://doi.org/10.1021/jm00034a005openalex-snapshot
New Dual Inhibitors of Neutral Endopeptidase and Angiotensin-Converting Enzyme: Rational Design, Bioavailability, and Pharmacological Responses in Experimental Hypertension
inferredcites →https://doi.org/10.1021/jm00058a001openalex-snapshot
Modulation of leukocyte genetic expression by novel purine nucleoside analogs. A new approach to antitumor and antiviral agents
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1021/jm00121a022openalex-snapshot
Synthesis and antiallergy activity of 4-(diarylhydroxymethyl)-1-[3-(aryloxy)propyl)piperidines and structurally related compounds
inferredcites →https://doi.org/10.1021/jm00127a021openalex-snapshot
Organic phosphorus compounds. 2. Synthesis and coronary vasodilator activity of (benzothiazolylbenzyl)phosphonate derivatives
inferredcites →https://doi.org/10.1021/jm00172a039openalex-snapshot
Synthesis of antimicrobial agents. 3. Syntheses and antibacterial activities of 7-(4-hydroxypiperazin-1-yl)quinolones
inferredcites →https://doi.org/10.1021/jm00387a017openalex-snapshot
Analogs and derivatives of tenoxicam. 1. Synthesis and antiinflammatory activities of analogs with different residues on the ring nitrogen and the amide nitrogen
inferredcites →https://doi.org/10.1021/jm0208323openalex-snapshot
Synthesis and Antiviral Activity of New Anti-HIV Amprenavir Bioisosteres
inferredcites →https://doi.org/10.1021/jm050101dopenalex-snapshot
Discovery of the Novel Antithrombotic Agent 5-Chloro-N-({(5S)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carboxamide (BAY 59-7939): An Oral, Direct Factor Xa Inhibitor
inferredcites →https://doi.org/10.1021/jm100118xopenalex-snapshot
An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs
inferredcites →https://doi.org/10.1021/jm7009414openalex-snapshot
Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38α Mitogen-Activated Protein Kinase Inhibitors
inferredcites →https://doi.org/10.1023/a:1020816005910openalex-snapshot
Towards a new age of virtual ADME/TOX and multidimensional drug discovery
inferredcites →https://doi.org/10.1038/2031283a0openalex-snapshot
A New Bio-isostere : Alkylsulphonamidophenethanolamines
inferredcites →https://doi.org/10.1038/nrd1032openalex-snapshot
ADMET in silico modelling: towards prediction paradise?
inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1097/00132586-196610000-00005openalex-snapshot
COMPARISON OF SOME PROPERTIES OF PRONETHALOL AND PROPANOLOL
inferredcites →https://doi.org/10.1111/j.1476-5381.1965.tb01782.xopenalex-snapshot
COMPARISON OF SOME PROPERTIES OF PRONETHALOL AND PROPRANOLOL
inferredcites →https://doi.org/10.1147/rd.453.0545openalex-snapshot
Multiobjective optimization of combinatorial libraries
inferredcites →https://doi.org/10.1517/17425255.2.2.325openalex-snapshot
Focus on success: using a probabilistic approach to achieve an optimal balance of compound properties in drug discovery
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527665143.ch05openalex-snapshot
Exploring Virtual Scaffold Spaces
inferred← citeshttps://doi.org/10.1002/9783527677016.ch11openalex-snapshot
MultiobjectiveDe NovoDesign of Synthetically Accessible Compounds
inferred← citeshttps://doi.org/10.1002/9783527677047.ch15openalex-snapshot
Predictive Methods in Lead Generation
inferred← citeshttps://doi.org/10.1002/minf.70015openalex-snapshot
Structure–Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition
inferred← citeshttps://doi.org/10.1007/978-1-0716-1787-8_15openalex-snapshot
Artificial Intelligence in Compound Design
inferred← citeshttps://doi.org/10.1007/978-981-95-2525-6_47openalex-snapshot
ADMET Prediction Based on Artificial Intelligence
inferred← citeshttps://doi.org/10.1007/s10822-012-9541-6openalex-snapshot
The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years
inferred← citeshttps://doi.org/10.1007/s10822-015-9838-3openalex-snapshot
A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12319-4openalex-snapshot
Fragment-Based Drug Design: Strategic Advances and Lessons Learned
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/j.drudis.2015.09.010openalex-snapshot
A new paradigm for navigating compound property related drug attrition
inferred← citeshttps://doi.org/10.1016/j.drudis.2019.02.004openalex-snapshot
Capturing and applying knowledge to guide compound optimisation
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01786openalex-snapshot
U.S. FDA Approved Drugs from 2015–June 2020: A Perspective
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01338openalex-snapshot
Integrating Everything: The Molecule Selection Toolkit, a System for Compound Prioritization in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03746openalex-snapshot
Integrating Medicinal Chemist Expertise with Deep Learning for Automated Molecular Optimization
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01837openalex-snapshot
Sustainable Practices in Medicinal Chemistry Part 2: Green by Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b02044openalex-snapshot
Automated De Novo Design in Medicinal Chemistry: Which Types of Chemistry Does a Generative Neural Network Learn?
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b02187openalex-snapshot
Improvement in ADMET Prediction with Multitask Deep Featurization
inferred← citeshttps://doi.org/10.1021/ci500445uopenalex-snapshot
Computational Prediction and Validation of an Expert’s Evaluation of Chemical Probes
inferred← citeshttps://doi.org/10.1038/nrd4128openalex-snapshot
Chemical predictive modelling to improve compound quality
inferred← citeshttps://doi.org/10.1039/c5ta00625bopenalex-snapshot
Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1080/17460441.2021.1884065openalex-snapshot
Ligand efficiency indices for effective drug discovery: a unifying vector formulation
inferred← citeshttps://doi.org/10.1093/nar/gkaa920openalex-snapshot
DrugSpaceX: a large screenable and synthetically tractable database extending drug space
inferred← citeshttps://doi.org/10.1124/dmd.111.039982openalex-snapshot
Evaluation of Three State-of-the-Art Metabolite Prediction Software Packages (Meteor, MetaSite, and StarDrop) through Independent and Synergistic Use
inferred← citeshttps://doi.org/10.1517/17460441.2014.913565openalex-snapshot
Advances in multiparameter optimization methods for de novo drug design
inferred← citeshttps://doi.org/10.2174/138161212799436430openalex-snapshot
Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties
inferred← citeshttps://doi.org/10.3389/fneur.2015.00197openalex-snapshot
A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets
inferred← citeshttps://doi.org/10.4155/fmc.13.45openalex-snapshot
Analyzing Compound and Project Progress Through Multi-Objective-Based Compound Quality Assessment
inferred← citeshttps://doi.org/10.4155/fmc.14.16openalex-snapshot
Alternative Variables in Drug Discovery: Promises and Challenges
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.