ChemRxiv Theoretical and Computational Chemistry (@ChemrxivComp) profile picture

ChemRxiv Theoretical and Computational Chemistry

@ChemrxivComp

https://teapaw.org/t.co/7Xmj9leV1l…

Joined February 2022
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3D Based Generative PROTAC Linker Design with Reinforcement Learning ift.tt/3Dsej8L

3D Based Generative PROTAC Linker Design with Reinforcement Learning | ChemRxiv

Proteolysis targeting chimeras (PROTACs), have emerged as an effective therapeutic modality by harnessing the ubiquitin-proteasome system to selectively induce targeted protein degradation, with the...

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Multimerizations, Aggregation, and Transfer Reactions of Small Numbers of Molecules ift.tt/WuLDZJg
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The variation of surface propensity of halides with droplet size and temperature ift.tt/iI8qxkE

The variation of surface propensity of halides with droplet size and temperature; The planar...

The radial number density profiles of halide and alkali ions in aqueous clusters with equimolar radius $\lessapprox 1.4$~nm, that correspond to $\lessapprox$255~\ce{H2O} molecules, have been extens...

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Novel coumarin-nucleobase hybrids with potential anticancer activity: Synthesis, in-vitro cell-based evaluation, and molecular docking ift.tt/9QrwYNg

Novel coumarin-nucleobase hybrids with potential anticancer activity: Synthesis, in-vitro cell-ba...

A new series of compounds planned by molecular hybridization of the nucleobases uracil and thymine, or the xanthine theobromine, with coumarins, and linked through 1,2,3-triazole heterocycles were...

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openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge ift.tt/VcpAbRF

openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge | ChemRxiv

The EUOS/SLAS challenge has its goal to develop reliable algorithms to predict solubility of small molecules experimentally measured aqueous solubility of 100k compounds. In total, hundred teams took...

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A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules ift.tt/nIXVkv3

A Variant on the CREST iMTD Algorithm for Non-Covalent Clusters of Flexible Molecules | ChemRxiv

Conformational ensemble generation and the search for the global minimum conformation are important problems in computational chemistry. In this work, a variant on the Conformer-Rotamer Ensemble...

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CALPHAD Description of the Super-cooled Liquid from the Mo-Nb-B System with the 2-State Model ift.tt/f3DNnrG

CALPHAD Description of the Super-cooled Liquid from the Mo-Nb-B System with the 2-State Model |...

In the present work, we assessed with the CALPHAD method via Thermo-Calc the super-cooled liquid (SCL) that leads to the formation of metallic vitreous materials. This research aimed to improve the...

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Machine learning accelerated photodynamics simulations ift.tt/ZlW6F0s

Machine learning accelerated photodynamics simulations | ChemRxiv

Machine learning (ML) continues to revolutionize computational chemistry by accelerating predictions and simulations by training on experimental or accurate but expensive quantum chemical (QC)...

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Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules ift.tt/Lv6VlBG

Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules |...

Nuclear spin-induced optical rotation (NSOR) is a nuclear magneto-optic effect that manifests itself as a rotation of the plane of polarization of linearly polarized light. The effect is induced by...

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3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors ift.tt/moxTGd4

3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for...

Proteochemometric (PCM) modelling is a powerful computational drug discovery tool used in bioactivity prediction of potential drug candidates relying on both chemical and protein information. In PCM...

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Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations ift.tt/xyQutMJ

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculati...

Electron/hole transfer mechanisms in DNA and polynucleotide structures continue to garner considerable interest as emerging charge-transport systems and molecular electronics. To shed mechanistic...

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In Silico Screening of Lead Compounds for the Treatment of Hyperhidrosis Using Indonesian Plants Local Remedies ift.tt/tzE9FNC

In Silico Screening of Lead Compounds for the Treatment of Hyperhidrosis Using Indonesian Plants...

Hyperhidrosis is a non-fatal condition in which the patient would express excessive sweat. There are a lot of treatments already available including anticholinergic drugs which would inhibit the M3...

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PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent ift.tt/sTRWLCH

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit...

We introduce PyConSolv, a freely available python package that automates the generation of conformers of metal and non-metal containing complexes in explicit solvent, through classical molecular...

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Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex ift.tt/fJ5vr8G

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker...

Two possible explanations for the temperature-dependence of spin crossover (SCO) behavior in the dimeric triple-decker Cr(II) complex ([(C5Me5)Cr(P5)Cr(C5Me5)]+) have been offered. One invokes...

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Deep generative model of constructing chemical latent space for small to large molecular structures with 3D complexity ift.tt/ohPRt8A

Deep generative model of constructing chemical latent space for large molecular structures with 3D...

The structural diversity of chemical libraries, which are systematic collections of compounds that have potential to bind to biomolecules, can be represented by chemical latent space. A chemical...

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Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design ift.tt/t9lcRyg

Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design |...

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy desired objectives under minimal oracle evaluations (computati...

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MetaGTM: VISUALIZATION AND ANALYSIS OF THE CHEMICAL LIBRARY SPACE ift.tt/3PYTup0

MetaGTM: VISUALIZATION AND ANALYSIS OF THE CHEMICAL LIBRARY SPACE | ChemRxiv

In chemical library analysis, it may be useful to describe libraries as individual items, rather than as collections of compounds. This is particularly true for ultra-large non-cherry pickable...

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An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning ift.tt/fbYrCpA

An invertible, invariant crystallographic representation for inverse design of solid-state materi...

The past decade has witnessed rapid progress in deep learning for molecular design, owing to the availability of invertible and invariant representations for molecules such as simplified molecular-...

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Prediction-inspired intelligent training for the development of c-RASAR models for organic skin sensitizers: Assessment of classification error rate from novel similarity coefficients ift.tt/USvEHeQ

Prediction-inspired intelligent training for the development of c-RASAR models for organic skin...

The advancements in the field of cheminformatics have led to a reduction in animal testing to estimate the activity/property/toxicity of query chemicals. Read-Across Structure-Activity Relationship...

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How Ligands Interact with the Kinase Hinge ift.tt/1pmd3JQ

How Ligands Interact with the Kinase Hinge | ChemRxiv

ATP-competitive kinase inhibitors form hydrogen bond interactions with the kinase hinge region at the adenine binding site. Thus, it is crucial to explore hinge-ligand recognition as part of a...

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