ChemRxiv Theoretical and Computational Chemistry

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

3D Based Generative PROTAC Linker Design with Reinforcement Learning https://t.co/I7a60jAPPn

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Multimerizations, Aggregation, and Transfer Reactions of Small Numbers of Molecules https://t.co/MyPYIWQFI7

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

The variation of surface propensity of halides with droplet size and temperature https://t.co/1DKtAT0Chh

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Novel coumarin-nucleobase hybrids with potential anticancer activity: Synthesis, in-vitro cell-based evaluation, and molecular docking https://t.co/u2ZJKh1pjo

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge https://t.co/teQkGWiOXf

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules https://t.co/JT3Dc7zQp8

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

CALPHAD Description of the Super-cooled Liquid from the
Mo-Nb-B System with the 2-State Model https://t.co/KUAgP58TzR

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Machine learning accelerated photodynamics simulations https://t.co/QGVmfofjrV

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules https://t.co/cEE16KfgMR

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors https://t.co/sewA2YMXB9

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations https://t.co/DkP3lPKxNn

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

In Silico Screening of Lead Compounds for the Treatment of Hyperhidrosis Using Indonesian Plants Local Remedies https://t.co/zsaLlppcul

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent https://t.co/t8rplrJRO3

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex https://t.co/j7iyjkIwXA

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Deep generative model of constructing chemical latent space for small to large molecular structures with 3D complexity https://t.co/ifhuaBFVuM

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design https://t.co/hGE0IeoW5j

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

MetaGTM: VISUALIZATION AND ANALYSIS OF THE CHEMICAL LIBRARY SPACE https://t.co/ES29YUrtT4

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning https://t.co/I7GGq0ol0Z

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

Prediction-inspired intelligent training for the development of c-RASAR models for organic skin sensitizers: Assessment of classification error rate from novel similarity coefficients https://t.co/2vwxbKsjK9

[ChemRxiv Theoretical and Computational Chemistry @ChemrxivComp]

How Ligands Interact with the Kinase Hinge https://t.co/z2xo8EQ08s