JCIM Papers

New papers in J. Chem. Inf. Model. (not affiliated with ACS)

[JCIM Papers @jcim_papers]

Coarse-Grained Simulations of Membrane Insertion and
Folding of Small Helical Proteins Using the CABS Model https://t.co/ebpbFcNuFV

[JCIM Papers @jcim_papers]

Debunking the Idea that Ligand Efficiency Indices
Are Superior to pIC50 as QSAR Activities https://t.co/OELuRIvhA2

[JCIM Papers @jcim_papers]

Use of Restraints from Consensus Fragments of Multiple
Server Models To Enhance Protein-Structure Prediction ... https://t.co/oKMuoviDVB

[JCIM Papers @jcim_papers]

Correction to Understanding the Catalytic Mechanism of Xanthosine
Methyltransferase in Caffeine Biosynthesis ... https://t.co/VgHRt0xwxy

[JCIM Papers @jcim_papers]

Predicting Regioselectivity and Lability of Cytochrome
P450 Metabolism Using Quantum Mechanical Simulations https://t.co/WBi3eBJwMN

[JCIM Papers @jcim_papers]

Synergies Between Quantum Mechanics and Machine Learning
in Reaction Prediction https://t.co/uLu6xNtQjj

[JCIM Papers @jcim_papers]

Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations:
Application to Permeability Prediction https://t.co/lqGIH5MRE8

[JCIM Papers @jcim_papers]

Experimental and Chemoinformatics Study of Tautomerism
in a Database of Commercially Available Screening Samples https://t.co/tkTsPbzClU

[JCIM Papers @jcim_papers]

Exploring Protein Stability by Comparative Molecular
Dynamics Simulations of Homologous Hyperthermophilic, Me... https://t.co/szwratMMAh

[JCIM Papers @jcim_papers]

QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, Kp,uu,brain: Incorporating P-glycoprotein
Efflux... https://t.co/PjH8d7bX4h

[JCIM Papers @jcim_papers]

Computational Modeling of β-Secretase
1 (BACE-1) Inhibitors Using Ligand Based Approaches https://t.co/9QNJsVMtQ4

[JCIM Papers @jcim_papers]

StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics
KnowledgeBase for Target Identification and Syste... https://t.co/XWaiD8lJTn

[JCIM Papers @jcim_papers]

ChemDataExtractor: A Toolkit for Automated Extraction
of Chemical Information from the Scientific Literature https://t.co/XVfXp7Dw8i

[JCIM Papers @jcim_papers]

Sensitivity of Folding Molecular Dynamics Simulations to Even Minor
Force Field Changes https://t.co/01LGWNhhqX

[JCIM Papers @jcim_papers]

Evaluation of Generalized Born Models for Large Scale
Affinity Prediction of Cyclodextrin Host–Guest Complexes https://t.co/loVJfHPpCT

[JCIM Papers @jcim_papers]

Structural Basis of Fullerene Derivatives as Novel
Potent Inhibitors of Protein Tyrosine Phosphatase 1B: Insi... https://t.co/mb8DbGR731

[JCIM Papers @jcim_papers]

Enhancing Virtual Screening Performance of Protein
Kinases with Molecular Dynamics Simulations https://t.co/B8oWC7uWWd

[JCIM Papers @jcim_papers]

Chemical-Space-Based de Novo Design Method To Generate
Drug-Like Molecules https://t.co/DfhuqDfEmy

[JCIM Papers @jcim_papers]

Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment
of QSAR Models https://t.co/pCVeYRfTd8

[JCIM Papers @jcim_papers]

Discovery and Characterization of the Highly Active
Fungal Immunomodulatory Protein Fip-vvo82 https://t.co/pdBpTBZYed