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New concept drug hunts down late-stage prostate cancer

A new class of drug successfully targets treatment-resistant prostate cancers and prolongs the life of patients. The treatment delivers beta radiation directly to tumour cells, is well tolerated by patients and keeps them alive for longer than standard care, found a phase 3 trial to be presented at the European Association of Urology congress, EAU21,…

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Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Abstract We present a methodology for defining and optimizing a general force field for classical molecular simulations, and we describe its use to derive the Open Force Field 1.0.0 small molecule force field, code-named Parsley. Rather than traditional atom-typing, our approach builds on the SMIRKS-native Open Force Field (SMIRNOFF) parameter assignment formalism, which handles increases…

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Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps

Recent experimental and theoretical studies have shown several new organic molecules that violate Hund’s rule and have the first singlet excited state lower in energy than the first triplet excited state. While many correlated single reference wave function methods have successfully predicted excited state energetics of these low-lying states, linear-response time-dependent density functional theory (LR-TDDFT)…

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A close-up look at the chemical space of commercially available building blocks for medicinal chemistry

The ability to efficiently synthesize desired compounds can be a limiting factor for chemical space exploration in drug discovery. This ability is conditioned not only by the existence of well-studied synthetic protocols but also by the availability of corresponding reagents, so-called building blocks (BB). In this work, we present a detailed analysis of the chemical…