ArticleJournal of computer-aided molecular design2021
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.
Article in Journal of computer-aided molecular design, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Quantum Descriptor-Based Machine-Learning Modeling of Thermal Hazard of Cyclic Sulfamidates.Journal of chemical information and modeling · 2025Article
- A New Dawn for Targeted Cancer Therapy: Small Molecule Covalent Binding Inhibitor Targeting K-Ras (G12C).Current medicinal chemistry · 2025Review
- Nonclassical Zwitterions as a Design Principle to Reduce Lipophilicity without Impacting Permeability.Journal of medicinal chemistry · 2024Article
- Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.Journal of computer-aided molecular design · 2024Article
- Novel Concept for Super-Soft Topical Drugs: Deactivation by an Enzyme-Induced Switch into an Inactive Conformation.ACS medicinal chemistry letters · 2023Article
- Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity.ACS omega · 2023Article
- Relating Conformational Equilibria to Conformer-Specific Lipophilicities: New Opportunities in Drug Discovery.Angewandte Chemie (International ed. in English) · 2022Article
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Authors and funding
3 authors.
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Abstract
Conformational equilibria are at the heart of drug design, yet their energetic description is often hampered by the insufficient accuracy of low-cost methods. Here we present a flexible and semi-automatic workflow based on quantum chemistry, ReSCoSS, designed to identify relevant conformers and predict their equilibria across different solvent environments in the Conductor-like Screening Model for Real Solvents (COSMO-RS) framework. We demonstrate the utility and accuracy of the workflow through conformational case studies on several drug-like molecules from literature where relevant conformations are known. We further show that including ReSCoSS conformers significantly improves COSMO-RS based predictions of physicochemical properties over single-conformation approaches. ReSCoSS has found broad adoption in the in-house drug discovery and development work streams and has contributed to establishing quantum-chemistry methods as a strategic pillar in ligand discovery.
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