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3D Molecular Descriptors Important for Clinical Success

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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2-(Arylmethyl)-3-substituted quinuclidines as selective α7 nicotinic receptor ligands

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Cheminformatics approaches to analyze diversity in compound screening libraries

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Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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In Vitro Safety Pharmacology Profiling: What Else Beyond Herg?

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inferred← citeshttps://doi.org/10.1039/d4nj02051kopenalex-snapshot

Vicinal difunctionalization of nitriles: modular construction of N -alkyl amidines and late-stage modification

inferred← citeshttps://doi.org/10.1039/d4ob01379dopenalex-snapshot

Continuous flow synthesis of the antiviral drug tecovirimat and related sp 3 -rich scaffolds

inferred← citeshttps://doi.org/10.1039/d4qo01729copenalex-snapshot

Photocatalyzed de novo synthesis of fused tetracyclic skeletons via stepwise formal [3 + 2]/[4 or 5 + 2] cycloadditions

inferred← citeshttps://doi.org/10.1039/d6dd00318dopenalex-snapshot

Optimising drug activity using docking-informed machine learning

inferred← citeshttps://doi.org/10.1039/d6sc02048hopenalex-snapshot

Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibition via putative nsp13 open-state trapping

inferred← citeshttps://doi.org/10.1055/a-2881-8736openalex-snapshot

Expanding the Chemical Space of DNA-encoded Libraries with Radical Reactivity

inferred← citeshttps://doi.org/10.1073/pnas.2408541121openalex-snapshot

Facile construction of distal and diversified tertiary and quaternary stereocenters

inferred← citeshttps://doi.org/10.1080/10426507.2024.2396442openalex-snapshot

Discovery of in silico pharmacokinetic characteristics, drug-likeness, computational and experimental pKa values of selected unnatural fatty acid derivatives

inferred← citeshttps://doi.org/10.1080/1062936x.2024.2440903openalex-snapshot

Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms

inferred← citeshttps://doi.org/10.1080/17568919.2026.2676782openalex-snapshot

Therapeutic potential of spirocyclopropyl oxindoles: latest developments in drug discovery

inferred← citeshttps://doi.org/10.1093/femsle/fnad052openalex-snapshot

Substrate space analysis of the bacterial proton-coupled oligopeptide transporter YdgR by cheminformatics

inferred← citeshttps://doi.org/10.1101/2025.06.11.659015openalex-snapshot

Natural Product-Like Fragments Unlock Novel Chemotypes for a Kinase Target – Exploring Options beyond the Flatland

inferred← citeshttps://doi.org/10.1111/cbdd.14510openalex-snapshot

Design and synthesis of Fsp3‐enriched spirocyclic‐substituted diarylpyrimidine derivatives as novel HIV ‐1 NNRTIs

inferred← citeshttps://doi.org/10.1145/3564982.3565004openalex-snapshot

A Cloud-based Distributed Computing Approach for Extracting Molecular Descriptors

inferred← citeshttps://doi.org/10.1146/annurev-pharmtox-010716-105029openalex-snapshot

Harnessing the Properties of Natural Products

inferred← citeshttps://doi.org/10.1155/2023/5553913openalex-snapshot

In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies

inferred← citeshttps://doi.org/10.1155/2023/9462176openalex-snapshot

Synthesis, Characterization, and Pharmacokinetic Studies of Thiazolidine-2,4-Dione Derivatives

inferred← citeshttps://doi.org/10.1186/s12859-016-0977-xopenalex-snapshot

A comparative study of SMILES-based compound similarity functions for drug-target interaction prediction

inferred← citeshttps://doi.org/10.1186/s13321-015-0109-zopenalex-snapshot

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

inferred← citeshttps://doi.org/10.1186/s13321-016-0133-7openalex-snapshot

A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases

inferred← citeshttps://doi.org/10.14201/gredos.159160openalex-snapshot

Aplicación de nuevas isoxazolidinas quirales en síntesis orientada a la diversidad

inferred← citeshttps://doi.org/10.1515/jcim-2024-0176openalex-snapshot

In-silico screening of bioactive compounds of Moringa oleifera as potential inhibitors targeting HIF-1α/VEGF/GLUT-1 pathway against breast cancer

inferred← citeshttps://doi.org/10.15407/bioorganica2024.02.021openalex-snapshot

Synthesis of new pyrrolo[2,3-d]pyrimidine and thieno[2,3-d]pyrimidine derivatives of piperazin-1-yl-1,3-oxazole-4-carbonitriles, prediction and evaluation of their ADMET properties

inferred← citeshttps://doi.org/10.2147/ott.s554081openalex-snapshot

Evaluation of New Coumarins for Anti-Cancer Activity in HL-60 Cell Line Supported by Molecular Docking, MD Simulation, and Binding Free Energy Calculations

inferred← citeshttps://doi.org/10.2174/0113892002352975250310045810openalex-snapshot

Prediction of Pharmacokinetics of Valeric Acid: Alternative Tool to Minimize Animal Studies

inferred← citeshttps://doi.org/10.2174/1570159x15666171016163510openalex-snapshot

Computer Aided Drug Design and its Application to the Development of Potential Drugs for Neurodegenerative Disorders

inferred← citeshttps://doi.org/10.25081/rip.2024.v14.8801openalex-snapshot

Graph theoretical analysis, pharmacoinformatics and molecular docking investigation of Chalcone-Schiff base hybrids as Cyclin-Dependent kinase inhibitors

inferred← citeshttps://doi.org/10.25083/rbl/24.3/407.411openalex-snapshot

Auxins, auxin transport inhibitors, and competitors for auxin receptors do not show statistically significan t differences in 212 molecular descriptors

inferred← citeshttps://doi.org/10.3389/fchem.2023.1145974openalex-snapshot

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches

inferred← citeshttps://doi.org/10.3389/fchem.2023.1222047openalex-snapshot

Synthesis, in-vitro inhibition of cyclooxygenases and in silico studies of new isoxazole derivatives

inferred← citeshttps://doi.org/10.3389/fchem.2024.1360719openalex-snapshot

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

inferred← citeshttps://doi.org/10.3389/fgene.2022.859188openalex-snapshot

DTI-BERT: Identifying Drug-Target Interactions in Cellular Networking Based on BERT and Deep Learning Method

inferred← citeshttps://doi.org/10.3389/fphar.2022.812745openalex-snapshot

Candidate Therapeutics by Screening for Multitargeting Ligands: Combining the CB2 Receptor With CB1, PPARγ and 5-HT4 Receptors

inferred← citeshttps://doi.org/10.3389/fphar.2024.1328128openalex-snapshot

Investigation of anti-nociceptive, anti-inflammatory potential and ADMET studies of pure compounds isolated from Isodon rugosus Wall. ex Benth

inferred← citeshttps://doi.org/10.3390/chemistry2040055openalex-snapshot

New Spiro[cycloalkane-pyridazinone] Derivatives with Favorable Fsp3 Character

inferred← citeshttps://doi.org/10.3390/reactions7040057openalex-snapshot

Isocyanide-Based Multicomponent Reactions as Synthetic Tools for the Semisynthesis of Bioactive and Bioactive-Oriented Compounds

inferred← citeshttps://doi.org/10.4155/fmc-2016-0095openalex-snapshot

On the Origins of Three-Dimensionality in Drug-Like Molecules

inferred← citeshttps://doi.org/10.5599/admet.2772openalex-snapshot

Leveraging machine learning models in evaluating ADMET properties for drug discovery and development

inferred← citeshttps://doi.org/10.62368/pn.vi.18openalex-snapshot

Drug like potential of Daidzein using SwissADME prediction: In silico Approaches

inferred← citeshttps://doi.org/10.70675/54d72ea6ze4d3z45f8zaf9az86a088d099d8openalex-snapshot

Algorithmique de graphes pour la similarité structurelle de molécules et de réactions

inferred← citeshttps://doi.org/10.70675/9501ea44ze354z4e26zb92bzcd007e6cf9c9openalex-snapshot

Méthodes de synthèse de ligands et sondes chimiques d'ARN

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