ChemRxiv Theoretical and Computational Chemistry

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

Multimerizations, Aggregation, and Transfer Reactions of Small Numbers of Molecules ift.tt/WuLDZJg

The variation of surface propensity of halides with droplet size and temperature ift.tt/iI8qxkE

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

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

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

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

Machine learning accelerated photodynamics simulations ift.tt/ZlW6F0s

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

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

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

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

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

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

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

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

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

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

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

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